3-methyl-4-[(1-methylindol-3-yl)amino]-4-oxobutanoic acid

C14H16N2O3 — CID 115164456

IUPAC3-methyl-4-[(1-methylindol-3-yl)amino]-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)Nc1cn(C)c2ccccc12
InChIInChI=1S/C14H16N2O3/c1-9(7-13(17)18)14(19)15-11-8-16(2)12-6-4-3-5-10(11)12/h3-6,8-9H,7H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyRZDWOMOACGRVET-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.23
Rot. Bonds4

About 3-methyl-4-[(1-methylindol-3-yl)amino]-4-oxobutanoic acid

3-methyl-4-[(1-methylindol-3-yl)amino]-4-oxobutanoic acid (PubChem CID 115164456) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-methyl-4-[(1-methylindol-3-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-methyl-4-[(1-methylindol-3-yl)amino]-4-oxobutanoic acid
PubChem CID115164456
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-methyl-4-[(1-methylindol-3-yl)amino]-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)Nc1cn(C)c2ccccc12
InChIInChI=1S/C14H16N2O3/c1-9(7-13(17)18)14(19)15-11-8-16(2)12-6-4-3-5-10(11)12/h3-6,8-9H,7H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyRZDWOMOACGRVET-UHFFFAOYSA-N
XLogP2.23
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-methyl-N-(1-methylindol-3-yl)propanamide
CID 115153480
2-(hydroxymethyl)-3-methyl-N-(1-methylindol-3-yl)butanamide
CID 115187165
4-amino-3-methyl-N-(1-methylindol-3-yl)butanamide
CID 115156223
4-amino-N-(1-methylindol-3-yl)pentanamide
CID 115156554
3-hydroxy-3-(1-methylindol-3-yl)propanoic acid
CID 130117642
4-anilino-3-methyl-4-oxobutanoic acid;ethane
CID 90916369
3-(1-methylindol-3-yl)-1,1-dipropylurea
CID 40519468
3-amino-4-(1-methylindol-3-yl)butanoic acid
CID 53487335
1-(aminomethyl)-N-(1-methylindol-3-yl)cyclopropane-1-carboxamide
CID 115182529
(3R)-3-(1-methylindol-3-yl)-1-phenylbutan-1-one
CID 101252968
2-(1-methylindol-3-yl)-N-propan-2-ylacetamide
CID 13010552
1-(3-chlorophenyl)-3-(1-methylindol-3-yl)urea
CID 40519573

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(1-methylindol-3-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-methyl-4-[(1-methylindol-3-yl)amino]-4-oxobutanoic acid (CID 115164456) is 3-methyl-4-[(1-methylindol-3-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-methyl-4-[(1-methylindol-3-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-methyl-4-[(1-methylindol-3-yl)amino]-4-oxobutanoic acid is CC(CC(=O)O)C(=O)Nc1cn(C)c2ccccc12.
What is the InChIKey of 3-methyl-4-[(1-methylindol-3-yl)amino]-4-oxobutanoic acid?
The InChIKey is RZDWOMOACGRVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9(7-13(17)18)14(19)15-11-8-16(2)12-6-4-3-5-10(11)12/h3-6,8-9H,7H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-methyl-4-[(1-methylindol-3-yl)amino]-4-oxobutanoic acid?
3-methyl-4-[(1-methylindol-3-yl)amino]-4-oxobutanoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(1-methylindol-3-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 115164456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).