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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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).