2-(azepan-1-ylmethyl)-1-methylindole-6-carboxylic acid

C17H22N2O2 — CID 117180384

IUPAC2-(azepan-1-ylmethyl)-1-methylindole-6-carboxylic acid
SMILESCn1c(CN2CCCCCC2)cc2ccc(C(=O)O)cc21
InChIInChI=1S/C17H22N2O2/c1-18-15(12-19-8-4-2-3-5-9-19)10-13-6-7-14(17(20)21)11-16(13)18/h6-7,10-11H,2-5,8-9,12H2,1H3,(H,20,21)
InChIKeyXBYIQCBVZPWRNN-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.25
Rot. Bonds3

About 2-(azepan-1-ylmethyl)-1-methylindole-6-carboxylic acid

2-(azepan-1-ylmethyl)-1-methylindole-6-carboxylic acid (PubChem CID 117180384) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-1-methylindole-6-carboxylic acid.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-1-methylindole-6-carboxylic acid
PubChem CID117180384
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name2-(azepan-1-ylmethyl)-1-methylindole-6-carboxylic acid
SMILESCn1c(CN2CCCCCC2)cc2ccc(C(=O)O)cc21
InChIInChI=1S/C17H22N2O2/c1-18-15(12-19-8-4-2-3-5-9-19)10-13-6-7-14(17(20)21)11-16(13)18/h6-7,10-11H,2-5,8-9,12H2,1H3,(H,20,21)
InChIKeyXBYIQCBVZPWRNN-UHFFFAOYSA-N
XLogP3.25
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azepan-1-ylmethyl)-1-methylindole-5-carboxylic acid
CID 117176936
1-methyl-2-(methylsulfanylmethyl)indole-6-carboxylic acid
CID 117180439
2-(ethylsulfonylmethyl)-1-methylindole-6-carboxylic acid
CID 117180395
1-methyl-2-undecylindole-6-carboxylic acid
CID 12797266
1-methyl-2-(piperidin-1-ylmethyl)indole-4-carboxylic acid
CID 117173514
2-(azepan-1-ylmethyl)-1,5-dimethylindole
CID 117185359
5-fluoro-1-methyl-2-(pyrrolidin-1-ylmethyl)indole
CID 117176614
2-[(2-chlorophenoxy)methyl]-1-methylindole-6-carboxylic acid
CID 117180404
1-methyl-2-[(4-methylphenoxy)methyl]indole-6-carboxylic acid
CID 117180420
2-(aminomethyl)-1-methylindole-5-carboxylic acid
CID 83832423
2-[(dimethylamino)methyl]-1-methylindole-5-carboxylic acid
CID 117176930
1-[(2-chlorophenyl)methyl]-2-ethylindole-6-carboxylic acid
CID 150063466

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-1-methylindole-6-carboxylic acid?
The IUPAC name of 2-(azepan-1-ylmethyl)-1-methylindole-6-carboxylic acid (CID 117180384) is 2-(azepan-1-ylmethyl)-1-methylindole-6-carboxylic acid.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-1-methylindole-6-carboxylic acid?
The canonical SMILES for 2-(azepan-1-ylmethyl)-1-methylindole-6-carboxylic acid is Cn1c(CN2CCCCCC2)cc2ccc(C(=O)O)cc21.
What is the InChIKey of 2-(azepan-1-ylmethyl)-1-methylindole-6-carboxylic acid?
The InChIKey is XBYIQCBVZPWRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-18-15(12-19-8-4-2-3-5-9-19)10-13-6-7-14(17(20)21)11-16(13)18/h6-7,10-11H,2-5,8-9,12H2,1H3,(H,20,21).
What are the key properties of 2-(azepan-1-ylmethyl)-1-methylindole-6-carboxylic acid?
2-(azepan-1-ylmethyl)-1-methylindole-6-carboxylic acid has a molecular weight of 286.38 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethyl)-1-methylindole-6-carboxylic acid is sourced from PubChem (CID 117180384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).