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

C14H16N2O3 — CID 110835922

IUPAC3-[(2,5-dimethyl-1H-indole-3-carbonyl)amino]propanoic acid
SMILESCc1ccc2[nH]c(C)c(C(=O)NCCC(=O)O)c2c1
InChIInChI=1S/C14H16N2O3/c1-8-3-4-11-10(7-8)13(9(2)16-11)14(19)15-6-5-12(17)18/h3-4,7,16H,5-6H2,1-2H3,(H,15,19)(H,17,18)
InChIKeySIFMWICMRICNHQ-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.99
Rot. Bonds4

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

3-[(2,5-dimethyl-1H-indole-3-carbonyl)amino]propanoic acid (PubChem CID 110835922) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[(2,5-dimethyl-1H-indole-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2,5-dimethyl-1H-indole-3-carbonyl)amino]propanoic acid
PubChem CID110835922
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-[(2,5-dimethyl-1H-indole-3-carbonyl)amino]propanoic acid
SMILESCc1ccc2[nH]c(C)c(C(=O)NCCC(=O)O)c2c1
InChIInChI=1S/C14H16N2O3/c1-8-3-4-11-10(7-8)13(9(2)16-11)14(19)15-6-5-12(17)18/h3-4,7,16H,5-6H2,1-2H3,(H,15,19)(H,17,18)
InChIKeySIFMWICMRICNHQ-UHFFFAOYSA-N
XLogP1.99
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-dimethyl-N-propyl-1H-indole-3-carboxamide
CID 65335283
2,5-dimethyl-N-(2-morpholin-4-ylethyl)-1H-indole-3-carboxamide
CID 110849673
3-[(2,3-dimethyl-1H-indole-5-carbonyl)amino]propanoic acid
CID 29032978
N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]benzamide
CID 113086186
(2,5-dimethyl-1H-indol-3-yl)-(4-fluorophenyl)methanone
CID 82092209
5-fluoro-N-[2-(2-hydroxyphenyl)ethyl]-2-methyl-1H-indole-3-carboxamide
CID 110614865
5-fluoro-2-methyl-N-[2-(phenylsulfamoyl)ethyl]-1H-indole-3-carboxamide
CID 110606781
3-[[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]amino]propanoic acid
CID 98017040
1-(2,6-dimethyl-1H-indol-3-yl)ethanone
CID 51342127
N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3,5-dimethoxybenzamide
CID 113086198
6-fluoro-N-(2-methoxyethyl)-2-methyl-1H-indole-3-carboxamide
CID 110849220
3-methyl-4-[(2-methyl-1H-indole-3-carbonyl)amino]butanoic acid
CID 81063960

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethyl-1H-indole-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(2,5-dimethyl-1H-indole-3-carbonyl)amino]propanoic acid (CID 110835922) is 3-[(2,5-dimethyl-1H-indole-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2,5-dimethyl-1H-indole-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(2,5-dimethyl-1H-indole-3-carbonyl)amino]propanoic acid is Cc1ccc2[nH]c(C)c(C(=O)NCCC(=O)O)c2c1.
What is the InChIKey of 3-[(2,5-dimethyl-1H-indole-3-carbonyl)amino]propanoic acid?
The InChIKey is SIFMWICMRICNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-8-3-4-11-10(7-8)13(9(2)16-11)14(19)15-6-5-12(17)18/h3-4,7,16H,5-6H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(2,5-dimethyl-1H-indole-3-carbonyl)amino]propanoic acid?
3-[(2,5-dimethyl-1H-indole-3-carbonyl)amino]propanoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethyl-1H-indole-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 110835922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).