(2S)-2-[(7-methyl-1H-indole-2-carbonyl)amino]butanedioic acid

C14H14N2O5 — CID 170158987

IUPAC(2S)-2-[(7-methyl-1H-indole-2-carbonyl)amino]butanedioic acid
SMILESCc1cccc2cc(C(=O)N[C@@H](CC(=O)O)C(=O)O)[nH]c12
InChIInChI=1S/C14H14N2O5/c1-7-3-2-4-8-5-9(15-12(7)8)13(19)16-10(14(20)21)6-11(17)18/h2-5,10,15H,6H2,1H3,(H,16,19)(H,17,18)(H,20,21)/t10-/m0/s1
InChIKeyIXJXHNSSDQUYQQ-JTQLQIEISA-N
MW290.28 g/mol
LogP1.13
Rot. Bonds5

About (2S)-2-[(7-methyl-1H-indole-2-carbonyl)amino]butanedioic acid

(2S)-2-[(7-methyl-1H-indole-2-carbonyl)amino]butanedioic acid (PubChem CID 170158987) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is (2S)-2-[(7-methyl-1H-indole-2-carbonyl)amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(7-methyl-1H-indole-2-carbonyl)amino]butanedioic acid
PubChem CID170158987
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name(2S)-2-[(7-methyl-1H-indole-2-carbonyl)amino]butanedioic acid
SMILESCc1cccc2cc(C(=O)N[C@@H](CC(=O)O)C(=O)O)[nH]c12
InChIInChI=1S/C14H14N2O5/c1-7-3-2-4-8-5-9(15-12(7)8)13(19)16-10(14(20)21)6-11(17)18/h2-5,10,15H,6H2,1H3,(H,16,19)(H,17,18)(H,20,21)/t10-/m0/s1
InChIKeyIXJXHNSSDQUYQQ-JTQLQIEISA-N
XLogP1.13
TPSA119.49 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[(7-methyl-1H-indole-2-carbonyl)amino]propanoic acid
CID 110834914
3-(4-cyanophenyl)-3-[(7-methyl-1H-indole-2-carbonyl)amino]propanoic acid
CID 170159723
(2S)-2-[(2-methylbenzoyl)amino]butanedioic acid
CID 15342112
(7-methyl-1H-indol-2-yl)-phenylmethanone
CID 13184984
(2S)-2-[(7-fluoro-1H-indole-2-carbonyl)amino]propanoic acid
CID 110835870
ethyl 7-methyl-1H-indole-2-carboxylate
CID 1235155
7-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1H-indole-2-carboxamide
CID 110865435
carbanide;cobalt(3+);(2R)-3-cyclohexyl-2-[(7-methanidyl-1H-indole-2-carbonyl)amino]propanoic acid
CID 156883927
7-methyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
CID 110852008
N-[cyclopropyl-(3-methyl-5-pyrimidin-2-yl-2-pyridinyl)methyl]-7-methyl-1H-indole-2-carboxamide
CID 170158719
(2R)-4-hydroxy-2-(1H-indole-2-carbonylamino)butanoic acid
CID 107823080
2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid
CID 78910203

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7-methyl-1H-indole-2-carbonyl)amino]butanedioic acid?
The IUPAC name of (2S)-2-[(7-methyl-1H-indole-2-carbonyl)amino]butanedioic acid (CID 170158987) is (2S)-2-[(7-methyl-1H-indole-2-carbonyl)amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[(7-methyl-1H-indole-2-carbonyl)amino]butanedioic acid?
The canonical SMILES for (2S)-2-[(7-methyl-1H-indole-2-carbonyl)amino]butanedioic acid is Cc1cccc2cc(C(=O)N[C@@H](CC(=O)O)C(=O)O)[nH]c12.
What is the InChIKey of (2S)-2-[(7-methyl-1H-indole-2-carbonyl)amino]butanedioic acid?
The InChIKey is IXJXHNSSDQUYQQ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14N2O5/c1-7-3-2-4-8-5-9(15-12(7)8)13(19)16-10(14(20)21)6-11(17)18/h2-5,10,15H,6H2,1H3,(H,16,19)(H,17,18)(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-2-[(7-methyl-1H-indole-2-carbonyl)amino]butanedioic acid?
(2S)-2-[(7-methyl-1H-indole-2-carbonyl)amino]butanedioic acid has a molecular weight of 290.28 g/mol, XLogP of 1.13, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7-methyl-1H-indole-2-carbonyl)amino]butanedioic acid is sourced from PubChem (CID 170158987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).