2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-hydroxypropanoic acid

C14H16N2O4 — CID 43097887

IUPAC2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-hydroxypropanoic acid
SMILESCc1[nH]c2ccc(C(=O)NC(CO)C(=O)O)cc2c1C
InChIInChI=1S/C14H16N2O4/c1-7-8(2)15-11-4-3-9(5-10(7)11)13(18)16-12(6-17)14(19)20/h3-5,12,15,17H,6H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyRMVFOUXGHYZNIH-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.96
Rot. Bonds4

About 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-hydroxypropanoic acid

2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-hydroxypropanoic acid (PubChem CID 43097887) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-hydroxypropanoic acid
PubChem CID43097887
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-hydroxypropanoic acid
SMILESCc1[nH]c2ccc(C(=O)NC(CO)C(=O)O)cc2c1C
InChIInChI=1S/C14H16N2O4/c1-7-8(2)15-11-4-3-9(5-10(7)11)13(18)16-12(6-17)14(19)20/h3-5,12,15,17H,6H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyRMVFOUXGHYZNIH-UHFFFAOYSA-N
XLogP0.96
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-methylbutanoic acid
CID 43109582
methyl 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-4-methylpentanoate
CID 42910188
2,3-dimethyl-N-(3-methylpentan-2-yl)-1H-indole-5-carboxamide
CID 61409406
4-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-2-methylbutanoic acid
CID 80537291
N-(3-ethylpentan-2-yl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 63836824
3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propanoic acid
CID 29032978
N',N',2,3-tetramethyl-1H-indole-5-carbohydrazide
CID 78911937
N-(2-amino-2-methylpropyl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 115303315
N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dimethyl-1H-indole-5-carboxamide;molecular hydrogen
CID 144948492
(2S)-3-hydroxy-2-(1H-indole-6-carbonylamino)propanoic acid
CID 55230988
(2R)-3-hydroxy-2-(1H-indole-6-carbonylamino)propanoic acid
CID 80750330
methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 11344717

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-hydroxypropanoic acid (CID 43097887) is 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-hydroxypropanoic acid is Cc1[nH]c2ccc(C(=O)NC(CO)C(=O)O)cc2c1C.
What is the InChIKey of 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-hydroxypropanoic acid?
The InChIKey is RMVFOUXGHYZNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-7-8(2)15-11-4-3-9(5-10(7)11)13(18)16-12(6-17)14(19)20/h3-5,12,15,17H,6H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-hydroxypropanoic acid?
2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-hydroxypropanoic acid has a molecular weight of 276.29 g/mol, XLogP of 0.96, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 43097887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).