1-[2-(azepan-1-yl)propanoyl]-3-methyl-2,3-dihydroindole-5-carboxylic acid

C19H26N2O3 — CID 166275674

IUPAC1-[2-(azepan-1-yl)propanoyl]-3-methyl-2,3-dihydroindole-5-carboxylic acid
SMILESCC1CN(C(=O)C(C)N2CCCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C19H26N2O3/c1-13-12-21(17-8-7-15(19(23)24)11-16(13)17)18(22)14(2)20-9-5-3-4-6-10-20/h7-8,11,13-14H,3-6,9-10,12H2,1-2H3,(H,23,24)
InChIKeyWINTZUXFNKOECF-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.10
Rot. Bonds3

About 1-[2-(azepan-1-yl)propanoyl]-3-methyl-2,3-dihydroindole-5-carboxylic acid

1-[2-(azepan-1-yl)propanoyl]-3-methyl-2,3-dihydroindole-5-carboxylic acid (PubChem CID 166275674) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)propanoyl]-3-methyl-2,3-dihydroindole-5-carboxylic acid.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)propanoyl]-3-methyl-2,3-dihydroindole-5-carboxylic acid
PubChem CID166275674
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name1-[2-(azepan-1-yl)propanoyl]-3-methyl-2,3-dihydroindole-5-carboxylic acid
SMILESCC1CN(C(=O)C(C)N2CCCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C19H26N2O3/c1-13-12-21(17-8-7-15(19(23)24)11-16(13)17)18(22)14(2)20-9-5-3-4-6-10-20/h7-8,11,13-14H,3-6,9-10,12H2,1-2H3,(H,23,24)
InChIKeyWINTZUXFNKOECF-UHFFFAOYSA-N
XLogP3.10
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-dimethyl-2,3-dihydroindole-5-carboxylic acid
CID 20744133
(4S)-4-methyl-3,4-dihydro-2H-quinoline-1,6-dicarboxylic acid
CID 135388233
1,2,2,4-tetramethyl-3,4-dihydroquinoline-6-carboxylic acid
CID 66490899
2-(azepan-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 134062617
(3S)-1,3-dimethyl-2-oxo-3H-indole-5-carboxylic acid
CID 98586131
1-(2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylpropan-1-one
CID 42911822
4-(2-piperidin-1-ylpropanoyl)-7-(trifluoromethyl)-1,3-dihydroquinoxalin-2-one
CID 51224456
1-ethyl-2,2,4-trimethyl-3,4-dihydroquinoline-6-carboxylic acid
CID 133202959
4-[(2R)-2-(azepan-1-yl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 26613483
4-(azocan-1-yl)-3-chlorobenzoic acid
CID 63088316
1-phenyl-2-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 21114962
3-chloro-4-piperidin-1-ylbenzoic acid
CID 18956231

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)propanoyl]-3-methyl-2,3-dihydroindole-5-carboxylic acid?
The IUPAC name of 1-[2-(azepan-1-yl)propanoyl]-3-methyl-2,3-dihydroindole-5-carboxylic acid (CID 166275674) is 1-[2-(azepan-1-yl)propanoyl]-3-methyl-2,3-dihydroindole-5-carboxylic acid.
What is the SMILES notation for 1-[2-(azepan-1-yl)propanoyl]-3-methyl-2,3-dihydroindole-5-carboxylic acid?
The canonical SMILES for 1-[2-(azepan-1-yl)propanoyl]-3-methyl-2,3-dihydroindole-5-carboxylic acid is CC1CN(C(=O)C(C)N2CCCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 1-[2-(azepan-1-yl)propanoyl]-3-methyl-2,3-dihydroindole-5-carboxylic acid?
The InChIKey is WINTZUXFNKOECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-13-12-21(17-8-7-15(19(23)24)11-16(13)17)18(22)14(2)20-9-5-3-4-6-10-20/h7-8,11,13-14H,3-6,9-10,12H2,1-2H3,(H,23,24).
What are the key properties of 1-[2-(azepan-1-yl)propanoyl]-3-methyl-2,3-dihydroindole-5-carboxylic acid?
1-[2-(azepan-1-yl)propanoyl]-3-methyl-2,3-dihydroindole-5-carboxylic acid has a molecular weight of 330.43 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)propanoyl]-3-methyl-2,3-dihydroindole-5-carboxylic acid is sourced from PubChem (CID 166275674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).