2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]butanoic acid

C14H18N2O3 — CID 115352545

IUPAC2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]butanoic acid
SMILESCCC(Nc1ccc2c(c1)CCN2C(C)=O)C(=O)O
InChIInChI=1S/C14H18N2O3/c1-3-12(14(18)19)15-11-4-5-13-10(8-11)6-7-16(13)9(2)17/h4-5,8,12,15H,3,6-7H2,1-2H3,(H,18,19)
InChIKeyXBJHVIJJMPETBH-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.87
Rot. Bonds4

About 2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]butanoic acid

2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]butanoic acid (PubChem CID 115352545) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]butanoic acid
PubChem CID115352545
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]butanoic acid
SMILESCCC(Nc1ccc2c(c1)CCN2C(C)=O)C(=O)O
InChIInChI=1S/C14H18N2O3/c1-3-12(14(18)19)15-11-4-5-13-10(8-11)6-7-16(13)9(2)17/h4-5,8,12,15H,3,6-7H2,1-2H3,(H,18,19)
InChIKeyXBJHVIJJMPETBH-UHFFFAOYSA-N
XLogP1.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(3-methylpentan-2-ylamino)-2,3-dihydroindol-1-yl]ethanone
CID 43684593
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-methylbutanamide
CID 24684877
1-[5-(2-methylbutylamino)-2,3-dihydroindol-1-yl]ethanone
CID 43684598
2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-2-phenyl-1-piperidin-1-ylethanone
CID 47013128
1-[5-(2,2-diethoxyethylamino)-2,3-dihydroindol-1-yl]ethanone
CID 54285326
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-amino-3-methylpentanamide;hydrochloride
CID 119690438
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-bromoacetamide
CID 63679851
1-[5-(2,3-dihydroxypropylamino)-2,3-dihydroindol-1-yl]ethanone
CID 168593573
N-(1-acetyl-2,3-dihydroindol-5-yl)pentanamide
CID 39952141
(2S)-N-(1-acetyl-2,3-dihydroindol-5-yl)-2-aminopentanamide
CID 107568450
1-[6-(ethylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 83967651
4-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methyl]benzoic acid
CID 110452215

Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]butanoic acid?
The IUPAC name of 2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]butanoic acid (CID 115352545) is 2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]butanoic acid.
What is the SMILES notation for 2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]butanoic acid?
The canonical SMILES for 2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]butanoic acid is CCC(Nc1ccc2c(c1)CCN2C(C)=O)C(=O)O.
What is the InChIKey of 2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]butanoic acid?
The InChIKey is XBJHVIJJMPETBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-3-12(14(18)19)15-11-4-5-13-10(8-11)6-7-16(13)9(2)17/h4-5,8,12,15H,3,6-7H2,1-2H3,(H,18,19).
What are the key properties of 2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]butanoic acid?
2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]butanoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]butanoic acid is sourced from PubChem (CID 115352545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).