2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentanoic acid

C17H22N2O3 — CID 119253373

IUPAC2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(=O)Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C17H22N2O3/c1-11(2)7-13(17(21)22)10-19-16(20)8-12-9-18-15-6-4-3-5-14(12)15/h3-6,9,11,13,18H,7-8,10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyOJCHJLPDKWKBSL-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.57
Rot. Bonds7

About 2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentanoic acid

2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentanoic acid (PubChem CID 119253373) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentanoic acid
PubChem CID119253373
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(=O)Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C17H22N2O3/c1-11(2)7-13(17(21)22)10-19-16(20)8-12-9-18-15-6-4-3-5-14(12)15/h3-6,9,11,13,18H,7-8,10H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyOJCHJLPDKWKBSL-UHFFFAOYSA-N
XLogP2.57
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-2-hydroxypropyl]-2-(1H-indol-3-yl)acetamide
CID 39248120
N-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]-2-(1H-indol-3-yl)acetamide
CID 95308809
2-(1H-indol-3-ylmethylamino)propanoic acid
CID 62324113
[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]carbamic acid
CID 70184861
N-hydroxy-2-(1H-indol-3-yl)acetamide
CID 13058633
(3R)-3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003388
3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003387
N-but-2-ynyl-2-(1H-indol-3-yl)acetamide;ethane
CID 143542035
N-[3-(1H-indol-3-yl)-2-methylpropyl]benzamide
CID 13101578
N-(4,4-diphenylbutyl)-2-(1H-indol-3-yl)acetamide
CID 178070448
2-[[3-(1H-indol-3-yl)propanoylamino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243337
N-[(2-fluorophenyl)methyl]-2-(1H-indol-3-yl)acetamide
CID 3562962

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentanoic acid (CID 119253373) is 2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentanoic acid is CC(C)CC(CNC(=O)Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentanoic acid?
The InChIKey is OJCHJLPDKWKBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-11(2)7-13(17(21)22)10-19-16(20)8-12-9-18-15-6-4-3-5-14(12)15/h3-6,9,11,13,18H,7-8,10H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentanoic acid?
2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentanoic acid has a molecular weight of 302.37 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(1H-indol-3-yl)acetyl]amino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 119253373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).