2-[1H-indole-5-carbonyl(methyl)amino]butanoic acid

C14H16N2O3 — CID 63748775

IUPAC2-[1H-indole-5-carbonyl(methyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C14H16N2O3/c1-3-12(14(18)19)16(2)13(17)10-4-5-11-9(8-10)6-7-15-11/h4-8,12,15H,3H2,1-2H3,(H,18,19)
InChIKeyVHMAQJHJFKHGAF-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.10
Rot. Bonds4

About 2-[1H-indole-5-carbonyl(methyl)amino]butanoic acid

2-[1H-indole-5-carbonyl(methyl)amino]butanoic acid (PubChem CID 63748775) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[1H-indole-5-carbonyl(methyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[1H-indole-5-carbonyl(methyl)amino]butanoic acid
PubChem CID63748775
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-[1H-indole-5-carbonyl(methyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C14H16N2O3/c1-3-12(14(18)19)16(2)13(17)10-4-5-11-9(8-10)6-7-15-11/h4-8,12,15H,3H2,1-2H3,(H,18,19)
InChIKeyVHMAQJHJFKHGAF-UHFFFAOYSA-N
XLogP2.10
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-N-(4-methylpentan-2-yl)-1H-indole-5-carboxamide
CID 63716577
N-butyl-N-methyl-1H-indole-5-carboxamide
CID 63717689
N-(2,2-difluoroethyl)-N-methyl-1H-indole-6-carboxamide
CID 113231691
N-butan-2-yl-N-(2-methoxyethyl)-1H-indole-5-carboxamide
CID 63770200
(2S,3S)-2-(1H-indole-5-carbonylamino)-3-methylpentanoic acid
CID 7096551
N-ethyl-N-(3-hydroxypropyl)-1H-indole-5-carboxamide
CID 115771732
N-[2-(cyclopropylamino)-2-oxoethyl]-N-methyl-1H-indole-5-carboxamide
CID 63719157
2-[(1H-indole-5-carbonylamino)methyl]pentanoic acid
CID 65223413
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-1H-indole-5-carboxamide
CID 63717490
2-[(1H-indole-5-carbonylamino)methyl]-3-methylbutanoic acid
CID 65220172
N-[2-(dimethylcarbamoylamino)ethyl]-1H-indole-5-carboxamide
CID 83114551
4-[1H-indole-6-carbonyl(methyl)amino]butanoic acid
CID 63749646

Frequently Asked Questions

What is the IUPAC name of 2-[1H-indole-5-carbonyl(methyl)amino]butanoic acid?
The IUPAC name of 2-[1H-indole-5-carbonyl(methyl)amino]butanoic acid (CID 63748775) is 2-[1H-indole-5-carbonyl(methyl)amino]butanoic acid.
What is the SMILES notation for 2-[1H-indole-5-carbonyl(methyl)amino]butanoic acid?
The canonical SMILES for 2-[1H-indole-5-carbonyl(methyl)amino]butanoic acid is CCC(C(=O)O)N(C)C(=O)c1ccc2[nH]ccc2c1.
What is the InChIKey of 2-[1H-indole-5-carbonyl(methyl)amino]butanoic acid?
The InChIKey is VHMAQJHJFKHGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-12(14(18)19)16(2)13(17)10-4-5-11-9(8-10)6-7-15-11/h4-8,12,15H,3H2,1-2H3,(H,18,19).
What are the key properties of 2-[1H-indole-5-carbonyl(methyl)amino]butanoic acid?
2-[1H-indole-5-carbonyl(methyl)amino]butanoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1H-indole-5-carbonyl(methyl)amino]butanoic acid is sourced from PubChem (CID 63748775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).