5-hydroxy-3-[2-[[[3-[(1-methylimidazol-4-yl)methyl]-1H-indol-6-yl]methylamino]methyl]-2,3-dihydro-1H-indol-3-yl]-2,3-dihydroisoindol-1-one

C31H30N6O2 — CID 154691347

IUPAC5-hydroxy-3-[2-[[[3-[(1-methylimidazol-4-yl)methyl]-1H-indol-6-yl]methylamino]methyl]-2,3-dihydro-1H-indol-3-yl]-2,3-dihydroisoindol-1-one
SMILESCn1cnc(Cc2c[nH]c3cc(CNCC4Nc5ccccc5C4C4NC(=O)c5ccc(O)cc54)ccc23)c1
InChIInChI=1S/C31H30N6O2/c1-37-16-20(34-17-37)11-19-14-33-27-10-18(6-8-22(19)27)13-32-15-28-29(24-4-2-3-5-26(24)35-28)30-25-12-21(38)7-9-23(25)31(39)36-30/h2-10,12,14,16-17,28-30,32-33,35,38H,11,13,15H2,1H3,(H,36,39)
InChIKeyXZDRMZSKLZRGHD-UHFFFAOYSA-N
MW518.62 g/mol
LogP4.35
Rot. Bonds7

About 5-hydroxy-3-[2-[[[3-[(1-methylimidazol-4-yl)methyl]-1H-indol-6-yl]methylamino]methyl]-2,3-dihydro-1H-indol-3-yl]-2,3-dihydroisoindol-1-one

5-hydroxy-3-[2-[[[3-[(1-methylimidazol-4-yl)methyl]-1H-indol-6-yl]methylamino]methyl]-2,3-dihydro-1H-indol-3-yl]-2,3-dihydroisoindol-1-one (PubChem CID 154691347) has the molecular formula C31H30N6O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 5-hydroxy-3-[2-[[[3-[(1-methylimidazol-4-yl)methyl]-1H-indol-6-yl]methylamino]methyl]-2,3-dihydro-1H-indol-3-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-hydroxy-3-[2-[[[3-[(1-methylimidazol-4-yl)methyl]-1H-indol-6-yl]methylamino]methyl]-2,3-dihydro-1H-indol-3-yl]-2,3-dihydroisoindol-1-one
PubChem CID154691347
Molecular FormulaC31H30N6O2
Molecular Weight518.62 g/mol
Exact Mass518.24
IUPAC Name5-hydroxy-3-[2-[[[3-[(1-methylimidazol-4-yl)methyl]-1H-indol-6-yl]methylamino]methyl]-2,3-dihydro-1H-indol-3-yl]-2,3-dihydroisoindol-1-one
SMILESCn1cnc(Cc2c[nH]c3cc(CNCC4Nc5ccccc5C4C4NC(=O)c5ccc(O)cc54)ccc23)c1
InChIInChI=1S/C31H30N6O2/c1-37-16-20(34-17-37)11-19-14-33-27-10-18(6-8-22(19)27)13-32-15-28-29(24-4-2-3-5-26(24)35-28)30-25-12-21(38)7-9-23(25)31(39)36-30/h2-10,12,14,16-17,28-30,32-33,35,38H,11,13,15H2,1H3,(H,36,39)
InChIKeyXZDRMZSKLZRGHD-UHFFFAOYSA-N
XLogP4.35
TPSA107.00 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 54.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 5-hydroxy-3-[2-[[[3-[(1-methylimidazol-4-yl)methyl]-1H-indol-6-yl]methylamino]methyl]-2,3-dihydro-1H-indol-3-yl]-2,3-dihydroisoindol-1-one with MolForge

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Related Compounds

3-[2-[[[3-[[4-(2-aminoethyl)piperazin-1-yl]methyl]-1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 162742320
3-[2-[[[3-[(Z)-3-(dimethylamino)-2-(methylideneamino)prop-2-enyl]-1H-indol-6-yl]methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 170136934
(3S)-5-hydroxy-3-[2-[(1H-indol-6-ylmethylamino)methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one
CID 154691285
(2S)-2-[[2-(6-bromo-1H-indol-3-yl)acetyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid
CID 102142998
[3-(methylaminomethyl)-1H-indol-6-yl]methanamine
CID 117178238
(3aR,5aR,10bS,10cR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1H-indol-3-ylmethyl)-2,3a,5a,6,10b,10c-hexahydro-1H-cyclopenta[c]carbazol-3-one
CID 139050924
2-(6-amino-1H-indol-3-yl)-N-methylacetamide
CID 155392040
methyl 3-[(6-hydroxy-1H-indol-3-yl)methyl]benzoate
CID 58138575
N-[2-(1H-indol-3-yl)ethyl]-1-methylimidazole-4-carboxamide
CID 103803030
5-hydroxy-3-[2-[[[4-[[[3-(6-hydroxy-3-oxo-1H-2-benzofuran-1-yl)-1H-indol-2-yl]methylamino]methyl]cyclohexyl]methylamino]methyl]-1H-indol-3-yl]-2,3-dihydroisoindol-1-one
CID 154691205
3-[2-[[(1-benzylindol-6-yl)methylamino]methyl]-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one
CID 154691248
6-[[2-(1H-indol-3-yl)ethylamino]methyl]pyridin-3-ol
CID 79775940

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-[2-[[[3-[(1-methylimidazol-4-yl)methyl]-1H-indol-6-yl]methylamino]methyl]-2,3-dihydro-1H-indol-3-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-hydroxy-3-[2-[[[3-[(1-methylimidazol-4-yl)methyl]-1H-indol-6-yl]methylamino]methyl]-2,3-dihydro-1H-indol-3-yl]-2,3-dihydroisoindol-1-one (CID 154691347) is 5-hydroxy-3-[2-[[[3-[(1-methylimidazol-4-yl)methyl]-1H-indol-6-yl]methylamino]methyl]-2,3-dihydro-1H-indol-3-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-hydroxy-3-[2-[[[3-[(1-methylimidazol-4-yl)methyl]-1H-indol-6-yl]methylamino]methyl]-2,3-dihydro-1H-indol-3-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-hydroxy-3-[2-[[[3-[(1-methylimidazol-4-yl)methyl]-1H-indol-6-yl]methylamino]methyl]-2,3-dihydro-1H-indol-3-yl]-2,3-dihydroisoindol-1-one is Cn1cnc(Cc2c[nH]c3cc(CNCC4Nc5ccccc5C4C4NC(=O)c5ccc(O)cc54)ccc23)c1.
What is the InChIKey of 5-hydroxy-3-[2-[[[3-[(1-methylimidazol-4-yl)methyl]-1H-indol-6-yl]methylamino]methyl]-2,3-dihydro-1H-indol-3-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is XZDRMZSKLZRGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O2/c1-37-16-20(34-17-37)11-19-14-33-27-10-18(6-8-22(19)27)13-32-15-28-29(24-4-2-3-5-26(24)35-28)30-25-12-21(38)7-9-23(25)31(39)36-30/h2-10,12,14,16-17,28-30,32-33,35,38H,11,13,15H2,1H3,(H,36,39).
What are the key properties of 5-hydroxy-3-[2-[[[3-[(1-methylimidazol-4-yl)methyl]-1H-indol-6-yl]methylamino]methyl]-2,3-dihydro-1H-indol-3-yl]-2,3-dihydroisoindol-1-one?
5-hydroxy-3-[2-[[[3-[(1-methylimidazol-4-yl)methyl]-1H-indol-6-yl]methylamino]methyl]-2,3-dihydro-1H-indol-3-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 518.62 g/mol, XLogP of 4.35, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-[2-[[[3-[(1-methylimidazol-4-yl)methyl]-1H-indol-6-yl]methylamino]methyl]-2,3-dihydro-1H-indol-3-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 154691347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).