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

C16H20N2O3 — CID 43109582

IUPAC2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-methylbutanoic acid
SMILESCc1[nH]c2ccc(C(=O)NC(C(=O)O)C(C)C)cc2c1C
InChIInChI=1S/C16H20N2O3/c1-8(2)14(16(20)21)18-15(19)11-5-6-13-12(7-11)9(3)10(4)17-13/h5-8,14,17H,1-4H3,(H,18,19)(H,20,21)
InChIKeyPKGZETNLJGMMJF-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.62
Rot. Bonds4

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

2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 43109582) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-methylbutanoic acid
PubChem CID43109582
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-methylbutanoic acid
SMILESCc1[nH]c2ccc(C(=O)NC(C(=O)O)C(C)C)cc2c1C
InChIInChI=1S/C16H20N2O3/c1-8(2)14(16(20)21)18-15(19)11-5-6-13-12(7-11)9(3)10(4)17-13/h5-8,14,17H,1-4H3,(H,18,19)(H,20,21)
InChIKeyPKGZETNLJGMMJF-UHFFFAOYSA-N
XLogP2.62
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-hydroxypropanoic acid
CID 43097887
2,3-dimethyl-N-(3-methylpentan-2-yl)-1H-indole-5-carboxamide
CID 61409406
N-(3-ethylpentan-2-yl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 63836824
methyl 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-4-methylpentanoate
CID 42910188
(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 42255568
N',N',2,3-tetramethyl-1H-indole-5-carbohydrazide
CID 78911937
N-(3-hydroxy-4-methylpentyl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 111461060
2,3-dimethyl-N-(1-methylcyclobutyl)-1H-indole-5-carboxamide
CID 115766234
N-[(1S)-1-(4-ethylphenyl)ethyl]-2,3-dimethyl-1H-indole-5-carboxamide;molecular hydrogen
CID 144948492
3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propanoic acid
CID 29032978
methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 11344717
(2R)-2-(1H-indazole-5-carbonylamino)-3-methylbutanoic acid
CID 79011193

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-methylbutanoic acid (CID 43109582) is 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-methylbutanoic acid is Cc1[nH]c2ccc(C(=O)NC(C(=O)O)C(C)C)cc2c1C.
What is the InChIKey of 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is PKGZETNLJGMMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-8(2)14(16(20)21)18-15(19)11-5-6-13-12(7-11)9(3)10(4)17-13/h5-8,14,17H,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-methylbutanoic acid?
2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 43109582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).