2-[(1-cyano-4-hydroxy-9-methylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-9-methyl-1-phenylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid

C37H29N7O8 — CID 159449534

IUPAC2-[(1-cyano-4-hydroxy-9-methylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-9-methyl-1-phenylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid
SMILESCn1c2ccccc2c2c(O)c(C(=O)NCC(=O)O)nc(-c3ccccc3)c21.Cn1c2ccccc2c2c(O)c(C(=O)NCC(=O)O)nc(C#N)c21
InChIInChI=1S/C21H17N3O4.C16H12N4O4/c1-24-14-10-6-5-9-13(14)16-19(24)17(12-7-3-2-4-8-12)23-18(20(16)27)21(28)22-11-15(25)26;1-20-10-5-3-2-4-8(10)12-14(20)9(6-17)19-13(15(12)23)16(24)18-7-11(21)22/h2-10,27H,11H2,1H3,(H,22,28)(H,25,26);2-5,23H,7H2,1H3,(H,18,24)(H,21,22)
InChIKeyLTEPVEYJJMEITO-UHFFFAOYSA-N
MW699.68 g/mol
LogP4.03
Rot. Bonds7

About 2-[(1-cyano-4-hydroxy-9-methylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-9-methyl-1-phenylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid

2-[(1-cyano-4-hydroxy-9-methylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-9-methyl-1-phenylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid (PubChem CID 159449534) has the molecular formula C37H29N7O8 and a molecular weight of 699.68 g/mol. Its IUPAC name is 2-[(1-cyano-4-hydroxy-9-methylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-9-methyl-1-phenylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-cyano-4-hydroxy-9-methylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-9-methyl-1-phenylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid
PubChem CID159449534
Molecular FormulaC37H29N7O8
Molecular Weight699.68 g/mol
Exact Mass699.21
IUPAC Name2-[(1-cyano-4-hydroxy-9-methylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-9-methyl-1-phenylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid
SMILESCn1c2ccccc2c2c(O)c(C(=O)NCC(=O)O)nc(-c3ccccc3)c21.Cn1c2ccccc2c2c(O)c(C(=O)NCC(=O)O)nc(C#N)c21
InChIInChI=1S/C21H17N3O4.C16H12N4O4/c1-24-14-10-6-5-9-13(14)16-19(24)17(12-7-3-2-4-8-12)23-18(20(16)27)21(28)22-11-15(25)26;1-20-10-5-3-2-4-8(10)12-14(20)9(6-17)19-13(15(12)23)16(24)18-7-11(21)22/h2-10,27H,11H2,1H3,(H,22,28)(H,25,26);2-5,23H,7H2,1H3,(H,18,24)(H,21,22)
InChIKeyLTEPVEYJJMEITO-UHFFFAOYSA-N
XLogP4.03
TPSA232.69 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.68
LogP ≤ 54.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 2-[(1-cyano-4-hydroxy-9-methylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-9-methyl-1-phenylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(1-cyano-4-hydroxy-5-phenoxyisoquinoline-3-carbonyl)amino]acetic acid
CID 24765257
2-[(4-cyano-7-hydroxy-2-phenyl-[1,3]thiazolo[5,4-c]pyridine-6-carbonyl)amino]acetic acid
CID 24757418
2-[(4-hydroxy-3,7-diphenyl-[1,2]oxazolo[5,4-c]pyridine-5-carbonyl)amino]acetic acid
CID 135879571
2-[[1-cyano-4-hydroxy-5-(4-methylphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
CID 46185175
2-[(2-cyano-4-hydroxy-7-phenyl-1H-pyrrolo[2,3-c]pyridine-5-carbonyl)amino]acetic acid
CID 91059975
2-[(7-chloro-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
CID 24780124
2-[(4-hydroxy-1-methyl-2-oxo-7-phenylquinoline-3-carbonyl)amino]acetic acid
CID 54681700
2-[(4-hydroxy-3-phenyl-7-pyridin-3-yl-[1,2]oxazolo[5,4-c]pyridine-5-carbonyl)amino]acetic acid
CID 135879613
2-[(4-hydroxy-3-phenyl-7-pyridin-2-yl-[1,2]oxazolo[5,4-c]pyridine-5-carbonyl)amino]acetic acid
CID 135879617
2-[(6-cyano-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]acetic acid
CID 59340046
2-[(7-butoxy-1-cyano-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid
CID 24780838
2-[(5-hydroxy-8-methyl-7-oxo-2-phenylpyrido[2,3-d]pyrimidine-6-carbonyl)amino]acetic acid
CID 54741099

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyano-4-hydroxy-9-methylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-9-methyl-1-phenylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(1-cyano-4-hydroxy-9-methylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-9-methyl-1-phenylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid (CID 159449534) is 2-[(1-cyano-4-hydroxy-9-methylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-9-methyl-1-phenylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(1-cyano-4-hydroxy-9-methylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-9-methyl-1-phenylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(1-cyano-4-hydroxy-9-methylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-9-methyl-1-phenylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid is Cn1c2ccccc2c2c(O)c(C(=O)NCC(=O)O)nc(-c3ccccc3)c21.Cn1c2ccccc2c2c(O)c(C(=O)NCC(=O)O)nc(C#N)c21.
What is the InChIKey of 2-[(1-cyano-4-hydroxy-9-methylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-9-methyl-1-phenylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid?
The InChIKey is LTEPVEYJJMEITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4.C16H12N4O4/c1-24-14-10-6-5-9-13(14)16-19(24)17(12-7-3-2-4-8-12)23-18(20(16)27)21(28)22-11-15(25)26;1-20-10-5-3-2-4-8(10)12-14(20)9(6-17)19-13(15(12)23)16(24)18-7-11(21)22/h2-10,27H,11H2,1H3,(H,22,28)(H,25,26);2-5,23H,7H2,1H3,(H,18,24)(H,21,22).
What are the key properties of 2-[(1-cyano-4-hydroxy-9-methylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-9-methyl-1-phenylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid?
2-[(1-cyano-4-hydroxy-9-methylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-9-methyl-1-phenylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid has a molecular weight of 699.68 g/mol, XLogP of 4.03, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyano-4-hydroxy-9-methylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-9-methyl-1-phenylpyrido[3,4-b]indole-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 159449534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).