3-[methyl-(2-methyl-1H-indol-3-yl)amino]butanoic acid

C14H18N2O2 — CID 117042118

IUPAC3-[methyl-(2-methyl-1H-indol-3-yl)amino]butanoic acid
SMILESCc1[nH]c2ccccc2c1N(C)C(C)CC(=O)O
InChIInChI=1S/C14H18N2O2/c1-9(8-13(17)18)16(3)14-10(2)15-12-7-5-4-6-11(12)14/h4-7,9,15H,8H2,1-3H3,(H,17,18)
InChIKeyCMAUMRRRSKHIJY-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.78
Rot. Bonds4

About 3-[methyl-(2-methyl-1H-indol-3-yl)amino]butanoic acid

3-[methyl-(2-methyl-1H-indol-3-yl)amino]butanoic acid (PubChem CID 117042118) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[methyl-(2-methyl-1H-indol-3-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[methyl-(2-methyl-1H-indol-3-yl)amino]butanoic acid
PubChem CID117042118
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-[methyl-(2-methyl-1H-indol-3-yl)amino]butanoic acid
SMILESCc1[nH]c2ccccc2c1N(C)C(C)CC(=O)O
InChIInChI=1S/C14H18N2O2/c1-9(8-13(17)18)16(3)14-10(2)15-12-7-5-4-6-11(12)14/h4-7,9,15H,8H2,1-3H3,(H,17,18)
InChIKeyCMAUMRRRSKHIJY-UHFFFAOYSA-N
XLogP2.78
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-N-(2-methyl-1H-indol-3-yl)-2-sulfanylacetamide
CID 115167052
2,2-dimethyl-3-[methyl-(2-methyl-1H-indol-3-yl)amino]propanoic acid
CID 115136494
ethyl 2-[methyl-(2-methyl-1H-indol-3-yl)amino]-2-oxoacetate
CID 115141911
2-hydroxy-N,2-dimethyl-N-(2-methyl-1H-indol-3-yl)propanamide
CID 115178660
1-(hydroxymethyl)-N-methyl-N-(2-methyl-1H-indol-3-yl)cyclopropane-1-carboxamide
CID 115182147
3-methyl-4-[(2-methyl-1H-indole-3-carbonyl)amino]butanoic acid
CID 81063960
9H-carbazole;propanoic acid
CID 68841226
3-[[(2-methyl-1H-indole-3-carbonyl)amino]methyl]pentanoic acid
CID 81066281
(2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid
CID 119194327
4-[(2-methyl-1H-indol-3-yl)methyl-propan-2-ylamino]butanoic acid
CID 65058874
N',2-dimethyl-N'-(2-methyl-1H-indol-3-yl)butane-1,4-diamine
CID 115203083
(3R)-3-(2-methyl-1H-indol-3-yl)-1,3-diphenylpropan-1-one
CID 101252964

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(2-methyl-1H-indol-3-yl)amino]butanoic acid?
The IUPAC name of 3-[methyl-(2-methyl-1H-indol-3-yl)amino]butanoic acid (CID 117042118) is 3-[methyl-(2-methyl-1H-indol-3-yl)amino]butanoic acid.
What is the SMILES notation for 3-[methyl-(2-methyl-1H-indol-3-yl)amino]butanoic acid?
The canonical SMILES for 3-[methyl-(2-methyl-1H-indol-3-yl)amino]butanoic acid is Cc1[nH]c2ccccc2c1N(C)C(C)CC(=O)O.
What is the InChIKey of 3-[methyl-(2-methyl-1H-indol-3-yl)amino]butanoic acid?
The InChIKey is CMAUMRRRSKHIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-9(8-13(17)18)16(3)14-10(2)15-12-7-5-4-6-11(12)14/h4-7,9,15H,8H2,1-3H3,(H,17,18).
What are the key properties of 3-[methyl-(2-methyl-1H-indol-3-yl)amino]butanoic acid?
3-[methyl-(2-methyl-1H-indol-3-yl)amino]butanoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(2-methyl-1H-indol-3-yl)amino]butanoic acid is sourced from PubChem (CID 117042118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).