4-(1-methyl-2-oxo-3H-indol-5-yl)-3-(propylamino)butanoic acid

C16H22N2O3 — CID 82351116

IUPAC4-(1-methyl-2-oxo-3H-indol-5-yl)-3-(propylamino)butanoic acid
SMILESCCCNC(CC(=O)O)Cc1ccc2c(c1)CC(=O)N2C
InChIInChI=1S/C16H22N2O3/c1-3-6-17-13(10-16(20)21)8-11-4-5-14-12(7-11)9-15(19)18(14)2/h4-5,7,13,17H,3,6,8-10H2,1-2H3,(H,20,21)
InChIKeyZSLCQLOHLPKABV-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.59
Rot. Bonds7

About 4-(1-methyl-2-oxo-3H-indol-5-yl)-3-(propylamino)butanoic acid

4-(1-methyl-2-oxo-3H-indol-5-yl)-3-(propylamino)butanoic acid (PubChem CID 82351116) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-(1-methyl-2-oxo-3H-indol-5-yl)-3-(propylamino)butanoic acid.

Molecular Properties

Compound Name4-(1-methyl-2-oxo-3H-indol-5-yl)-3-(propylamino)butanoic acid
PubChem CID82351116
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name4-(1-methyl-2-oxo-3H-indol-5-yl)-3-(propylamino)butanoic acid
SMILESCCCNC(CC(=O)O)Cc1ccc2c(c1)CC(=O)N2C
InChIInChI=1S/C16H22N2O3/c1-3-6-17-13(10-16(20)21)8-11-4-5-14-12(7-11)9-15(19)18(14)2/h4-5,7,13,17H,3,6,8-10H2,1-2H3,(H,20,21)
InChIKeyZSLCQLOHLPKABV-UHFFFAOYSA-N
XLogP1.59
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(hydroxymethyl)butyl]-1-methyl-3H-indol-2-one
CID 116930762
4-(2,3-dihydro-1H-inden-5-yl)-3-(pentylamino)butanoic acid
CID 82350813
3-(1-methyl-2-oxo-3H-indol-5-yl)butanoic acid
CID 82116151
1-methyl-5-[2-(propan-2-ylamino)ethyl]-3H-indol-2-one
CID 82475334
2-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethylamino]-2-oxoacetic acid
CID 115141454
3-(methylamino)-4-(1-methyl-2-oxo-3H-indol-5-yl)-4-oxobutanoic acid
CID 82349909
3-[(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)methylamino]propanoic acid
CID 82501036
3-[methyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]butanoic acid
CID 117042109
5-[(3-aminobutylamino)methyl]-1-methyl-3H-indol-2-one
CID 115199282
2-ethyl-N-[(1-methyl-2-oxo-3H-indol-5-yl)methyl]butanamide
CID 110781420
N-[2-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]carbamoyl bromide
CID 115193913
N-(2-aminoethyl)-2-(1-methyl-2-oxo-3H-indol-5-yl)acetamide
CID 82295802

Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-2-oxo-3H-indol-5-yl)-3-(propylamino)butanoic acid?
The IUPAC name of 4-(1-methyl-2-oxo-3H-indol-5-yl)-3-(propylamino)butanoic acid (CID 82351116) is 4-(1-methyl-2-oxo-3H-indol-5-yl)-3-(propylamino)butanoic acid.
What is the SMILES notation for 4-(1-methyl-2-oxo-3H-indol-5-yl)-3-(propylamino)butanoic acid?
The canonical SMILES for 4-(1-methyl-2-oxo-3H-indol-5-yl)-3-(propylamino)butanoic acid is CCCNC(CC(=O)O)Cc1ccc2c(c1)CC(=O)N2C.
What is the InChIKey of 4-(1-methyl-2-oxo-3H-indol-5-yl)-3-(propylamino)butanoic acid?
The InChIKey is ZSLCQLOHLPKABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-6-17-13(10-16(20)21)8-11-4-5-14-12(7-11)9-15(19)18(14)2/h4-5,7,13,17H,3,6,8-10H2,1-2H3,(H,20,21).
What are the key properties of 4-(1-methyl-2-oxo-3H-indol-5-yl)-3-(propylamino)butanoic acid?
4-(1-methyl-2-oxo-3H-indol-5-yl)-3-(propylamino)butanoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-2-oxo-3H-indol-5-yl)-3-(propylamino)butanoic acid is sourced from PubChem (CID 82351116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).