6-[2-[(2-aminoethylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[(butan-2-ylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[[2-(dimethylamino)ethylamino]methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;4-hydroxy-6-[2-[(1-methoxypropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;4-hydroxy-5-methyl-6-[1-methyl-2-[[2-(methylamino)ethylamino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid

C102H122N18O21 — CID 158197929

IUPAC6-[2-[(2-aminoethylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[(butan-2-ylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[[2-(dimethylamino)ethylamino]methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;4-hydroxy-6-[2-[(1-methoxypropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;4-hydroxy-5-methyl-6-[1-methyl-2-[[2-(methylamino)ethylamino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCC(C)NCc1cc2cc(-c3[nH]c(=O)c(C(=O)O)c(O)c3C)ccc2n1C.CNCCNCc1cc2cc(-c3[nH]c(=O)c(C(=O)O)c(O)c3C)ccc2n1C.COCC(C)NCc1cc2cc(-c3[nH]c(=O)c(C(=O)O)c(O)c3C)ccc2n1C.Cc1c(-c2ccc3c(c2)cc(CNCCN(C)C)n3C)[nH]c(=O)c(C(=O)O)c1O.Cc1c(-c2ccc3c(c2)cc(CNCCN)n3C)[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C21H26N4O4.C21H25N3O5.C21H25N3O4.C20H24N4O4.C19H22N4O4/c1-12-18(23-20(27)17(19(12)26)21(28)29)13-5-6-16-14(9-13)10-15(25(16)4)11-22-7-8-24(2)3;1-11(10-29-4)22-9-15-8-14-7-13(5-6-16(14)24(15)3)18-12(2)19(25)17(21(27)28)20(26)23-18;1-5-11(2)22-10-15-9-14-8-13(6-7-16(14)24(15)4)18-12(3)19(25)17(21(27)28)20(26)23-18;1-11-17(23-19(26)16(18(11)25)20(27)28)12-4-5-15-13(8-12)9-14(24(15)3)10-22-7-6-21-2;1-10-16(22-18(25)15(17(10)24)19(26)27)11-3-4-14-12(7-11)8-13(23(14)2)9-21-6-5-20/h5-6,9-10,22H,7-8,11H2,1-4H3,(H,28,29)(H2,23,26,27);5-8,11,22H,9-10H2,1-4H3,(H,27,28)(H2,23,25,26);6-9,11,22H,5,10H2,1-4H3,(H,27,28)(H2,23,25,26);4-5,8-9,21-22H,6-7,10H2,1-3H3,(H,27,28)(H2,23,25,26);3-4,7-8,21H,5-6,9,20H2,1-2H3,(H,26,27)(H2,22,24,25)
InChIKeyGAOIVCHJLDQFFD-UHFFFAOYSA-N
MW1936.20 g/mol
LogP10.25
Rot. Bonds33

About 6-[2-[(2-aminoethylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[(butan-2-ylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[[2-(dimethylamino)ethylamino]methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;4-hydroxy-6-[2-[(1-methoxypropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;4-hydroxy-5-methyl-6-[1-methyl-2-[[2-(methylamino)ethylamino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid

6-[2-[(2-aminoethylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[(butan-2-ylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[[2-(dimethylamino)ethylamino]methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;4-hydroxy-6-[2-[(1-methoxypropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;4-hydroxy-5-methyl-6-[1-methyl-2-[[2-(methylamino)ethylamino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 158197929) has the molecular formula C102H122N18O21 and a molecular weight of 1936.20 g/mol. Its IUPAC name is 6-[2-[(2-aminoethylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[(butan-2-ylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[[2-(dimethylamino)ethylamino]methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;4-hydroxy-6-[2-[(1-methoxypropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;4-hydroxy-5-methyl-6-[1-methyl-2-[[2-(methylamino)ethylamino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-[(2-aminoethylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[(butan-2-ylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[[2-(dimethylamino)ethylamino]methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;4-hydroxy-6-[2-[(1-methoxypropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;4-hydroxy-5-methyl-6-[1-methyl-2-[[2-(methylamino)ethylamino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID158197929
Molecular FormulaC102H122N18O21
Molecular Weight1936.20 g/mol
Exact Mass1934.90
IUPAC Name6-[2-[(2-aminoethylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[(butan-2-ylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[[2-(dimethylamino)ethylamino]methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;4-hydroxy-6-[2-[(1-methoxypropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;4-hydroxy-5-methyl-6-[1-methyl-2-[[2-(methylamino)ethylamino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCC(C)NCc1cc2cc(-c3[nH]c(=O)c(C(=O)O)c(O)c3C)ccc2n1C.CNCCNCc1cc2cc(-c3[nH]c(=O)c(C(=O)O)c(O)c3C)ccc2n1C.COCC(C)NCc1cc2cc(-c3[nH]c(=O)c(C(=O)O)c(O)c3C)ccc2n1C.Cc1c(-c2ccc3c(c2)cc(CNCCN(C)C)n3C)[nH]c(=O)c(C(=O)O)c1O.Cc1c(-c2ccc3c(c2)cc(CNCCN)n3C)[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C21H26N4O4.C21H25N3O5.C21H25N3O4.C20H24N4O4.C19H22N4O4/c1-12-18(23-20(27)17(19(12)26)21(28)29)13-5-6-16-14(9-13)10-15(25(16)4)11-22-7-8-24(2)3;1-11(10-29-4)22-9-15-8-14-7-13(5-6-16(14)24(15)3)18-12(2)19(25)17(21(27)28)20(26)23-18;1-5-11(2)22-10-15-9-14-8-13(6-7-16(14)24(15)4)18-12(3)19(25)17(21(27)28)20(26)23-18;1-11-17(23-19(26)16(18(11)25)20(27)28)12-4-5-15-13(8-12)9-14(24(15)3)10-22-7-6-21-2;1-10-16(22-18(25)15(17(10)24)19(26)27)11-3-4-14-12(7-11)8-13(23(14)2)9-21-6-5-20/h5-6,9-10,22H,7-8,11H2,1-4H3,(H,28,29)(H2,23,26,27);5-8,11,22H,9-10H2,1-4H3,(H,27,28)(H2,23,25,26);6-9,11,22H,5,10H2,1-4H3,(H,27,28)(H2,23,25,26);4-5,8-9,21-22H,6-7,10H2,1-3H3,(H,27,28)(H2,23,25,26);3-4,7-8,21H,5-6,9,20H2,1-2H3,(H,26,27)(H2,22,24,25)
InChIKeyGAOIVCHJLDQFFD-UHFFFAOYSA-N
XLogP10.25
TPSA587.27 Ų
H-Bond Donors22
H-Bond Acceptors29
Rotatable Bonds33
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001936.20
LogP ≤ 510.25
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[2-[(2-aminoethylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[(butan-2-ylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[[2-(dimethylamino)ethylamino]methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;4-hydroxy-6-[2-[(1-methoxypropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;4-hydroxy-5-methyl-6-[1-methyl-2-[[2-(methylamino)ethylamino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2-aminoethylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[(butan-2-ylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[[2-(dimethylamino)ethylamino]methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;4-hydroxy-6-[2-[(1-methoxypropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;4-hydroxy-5-methyl-6-[1-methyl-2-[[2-(methylamino)ethylamino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-[2-[(2-aminoethylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[(butan-2-ylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[[2-(dimethylamino)ethylamino]methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;4-hydroxy-6-[2-[(1-methoxypropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;4-hydroxy-5-methyl-6-[1-methyl-2-[[2-(methylamino)ethylamino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid (CID 158197929) is 6-[2-[(2-aminoethylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[(butan-2-ylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[[2-(dimethylamino)ethylamino]methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;4-hydroxy-6-[2-[(1-methoxypropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;4-hydroxy-5-methyl-6-[1-methyl-2-[[2-(methylamino)ethylamino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-[(2-aminoethylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[(butan-2-ylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[[2-(dimethylamino)ethylamino]methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;4-hydroxy-6-[2-[(1-methoxypropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;4-hydroxy-5-methyl-6-[1-methyl-2-[[2-(methylamino)ethylamino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-[(2-aminoethylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[(butan-2-ylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[[2-(dimethylamino)ethylamino]methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;4-hydroxy-6-[2-[(1-methoxypropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;4-hydroxy-5-methyl-6-[1-methyl-2-[[2-(methylamino)ethylamino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid is CCC(C)NCc1cc2cc(-c3[nH]c(=O)c(C(=O)O)c(O)c3C)ccc2n1C.CNCCNCc1cc2cc(-c3[nH]c(=O)c(C(=O)O)c(O)c3C)ccc2n1C.COCC(C)NCc1cc2cc(-c3[nH]c(=O)c(C(=O)O)c(O)c3C)ccc2n1C.Cc1c(-c2ccc3c(c2)cc(CNCCN(C)C)n3C)[nH]c(=O)c(C(=O)O)c1O.Cc1c(-c2ccc3c(c2)cc(CNCCN)n3C)[nH]c(=O)c(C(=O)O)c1O.
What is the InChIKey of 6-[2-[(2-aminoethylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[(butan-2-ylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[[2-(dimethylamino)ethylamino]methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;4-hydroxy-6-[2-[(1-methoxypropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;4-hydroxy-5-methyl-6-[1-methyl-2-[[2-(methylamino)ethylamino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is GAOIVCHJLDQFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4.C21H25N3O5.C21H25N3O4.C20H24N4O4.C19H22N4O4/c1-12-18(23-20(27)17(19(12)26)21(28)29)13-5-6-16-14(9-13)10-15(25(16)4)11-22-7-8-24(2)3;1-11(10-29-4)22-9-15-8-14-7-13(5-6-16(14)24(15)3)18-12(2)19(25)17(21(27)28)20(26)23-18;1-5-11(2)22-10-15-9-14-8-13(6-7-16(14)24(15)4)18-12(3)19(25)17(21(27)28)20(26)23-18;1-11-17(23-19(26)16(18(11)25)20(27)28)12-4-5-15-13(8-12)9-14(24(15)3)10-22-7-6-21-2;1-10-16(22-18(25)15(17(10)24)19(26)27)11-3-4-14-12(7-11)8-13(23(14)2)9-21-6-5-20/h5-6,9-10,22H,7-8,11H2,1-4H3,(H,28,29)(H2,23,26,27);5-8,11,22H,9-10H2,1-4H3,(H,27,28)(H2,23,25,26);6-9,11,22H,5,10H2,1-4H3,(H,27,28)(H2,23,25,26);4-5,8-9,21-22H,6-7,10H2,1-3H3,(H,27,28)(H2,23,25,26);3-4,7-8,21H,5-6,9,20H2,1-2H3,(H,26,27)(H2,22,24,25).
What are the key properties of 6-[2-[(2-aminoethylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[(butan-2-ylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[[2-(dimethylamino)ethylamino]methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;4-hydroxy-6-[2-[(1-methoxypropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;4-hydroxy-5-methyl-6-[1-methyl-2-[[2-(methylamino)ethylamino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid?
6-[2-[(2-aminoethylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[(butan-2-ylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[[2-(dimethylamino)ethylamino]methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;4-hydroxy-6-[2-[(1-methoxypropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;4-hydroxy-5-methyl-6-[1-methyl-2-[[2-(methylamino)ethylamino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 1936.20 g/mol, XLogP of 10.25, 33 rotatable bonds, 22 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2-aminoethylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[(butan-2-ylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;6-[2-[[2-(dimethylamino)ethylamino]methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;4-hydroxy-6-[2-[(1-methoxypropan-2-ylamino)methyl]-1-methylindol-5-yl]-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid;4-hydroxy-5-methyl-6-[1-methyl-2-[[2-(methylamino)ethylamino]methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 158197929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).