6-[2-[(tert-butylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid

C22H27N3O4 — CID 71284271

IUPAC6-[2-[(tert-butylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1c(-c2ccc3c(c2)cc(CNC(C)(C)C)n3C)[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C22H27N3O4/c1-6-15-18(24-20(27)17(19(15)26)21(28)29)12-7-8-16-13(9-12)10-14(25(16)5)11-23-22(2,3)4/h7-10,23H,6,11H2,1-5H3,(H,28,29)(H2,24,26,27)
InChIKeyFUTKEHOEWOLASX-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.39
Rot. Bonds5

About 6-[2-[(tert-butylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid

6-[2-[(tert-butylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 71284271) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 6-[2-[(tert-butylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-[(tert-butylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID71284271
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name6-[2-[(tert-butylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1c(-c2ccc3c(c2)cc(CNC(C)(C)C)n3C)[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C22H27N3O4/c1-6-15-18(24-20(27)17(19(15)26)21(28)29)12-7-8-16-13(9-12)10-14(25(16)5)11-23-22(2,3)4/h7-10,23H,6,11H2,1-5H3,(H,28,29)(H2,24,26,27)
InChIKeyFUTKEHOEWOLASX-UHFFFAOYSA-N
XLogP3.39
TPSA107.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1,2-Dimethyl-5-indolyl)methylamino]-4-oxobutanoic acid
CID 4419780
5-ethyl-6-[2-(ethylaminomethyl)-1-methylindol-5-yl]-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
CID 71282057
15-(Ethylaminomethyl)-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid
CID 71284435
6-Hydroxy-14-methyl-15-(methylaminomethyl)-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid
CID 71284712
6-Hydroxy-15-methyl-14-(methylaminomethyl)-4-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaene-5-carboxylic acid
CID 71284816
16-(Ethylaminomethyl)-6-hydroxy-15-methyl-4-oxo-3,15-diazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-5-carboxylic acid
CID 71285194
9-(ethylaminomethyl)-4-hydroxy-8-methyl-2-oxo-5,6-dihydro-1H-indolo[6,5-h]quinoline-3-carboxylic acid
CID 118865361
6-[2-[(dimethylamino)methyl]-1-methylindol-5-yl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 71281670
6-[2-(azetidin-1-ylmethyl)-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
CID 71282020
6-Hydroxy-14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid
CID 71282054
6-(1,2-dimethylindol-5-yl)-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid
CID 71282073
6-Hydroxy-14-methyl-15-(methylaminomethyl)-4-oxo-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid
CID 71282159

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(tert-butylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-[2-[(tert-butylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid (CID 71284271) is 6-[2-[(tert-butylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-[(tert-butylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-[(tert-butylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid is CCc1c(-c2ccc3c(c2)cc(CNC(C)(C)C)n3C)[nH]c(=O)c(C(=O)O)c1O.
What is the InChIKey of 6-[2-[(tert-butylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is FUTKEHOEWOLASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-6-15-18(24-20(27)17(19(15)26)21(28)29)12-7-8-16-13(9-12)10-14(25(16)5)11-23-22(2,3)4/h7-10,23H,6,11H2,1-5H3,(H,28,29)(H2,24,26,27).
What are the key properties of 6-[2-[(tert-butylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid?
6-[2-[(tert-butylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 397.48 g/mol, XLogP of 3.39, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(tert-butylamino)methyl]-1-methylindol-5-yl]-5-ethyl-4-hydroxy-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 71284271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).