2-(azepan-1-ylmethyl)-1H-indole-7-carboxylic acid

C16H20N2O2 — CID 117183848

IUPAC2-(azepan-1-ylmethyl)-1H-indole-7-carboxylic acid
SMILESO=C(O)c1cccc2cc(CN3CCCCCC3)[nH]c12
InChIInChI=1S/C16H20N2O2/c19-16(20)14-7-5-6-12-10-13(17-15(12)14)11-18-8-3-1-2-4-9-18/h5-7,10,17H,1-4,8-9,11H2,(H,19,20)
InChIKeyLWZLYXCBMHCKKV-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.24
Rot. Bonds3

About 2-(azepan-1-ylmethyl)-1H-indole-7-carboxylic acid

2-(azepan-1-ylmethyl)-1H-indole-7-carboxylic acid (PubChem CID 117183848) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-1H-indole-7-carboxylic acid.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-1H-indole-7-carboxylic acid
PubChem CID117183848
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-(azepan-1-ylmethyl)-1H-indole-7-carboxylic acid
SMILESO=C(O)c1cccc2cc(CN3CCCCCC3)[nH]c12
InChIInChI=1S/C16H20N2O2/c19-16(20)14-7-5-6-12-10-13(17-15(12)14)11-18-8-3-1-2-4-9-18/h5-7,10,17H,1-4,8-9,11H2,(H,19,20)
InChIKeyLWZLYXCBMHCKKV-UHFFFAOYSA-N
XLogP3.24
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-undecyl-1H-indole-7-carboxylic acid
CID 12797255
2-(piperazin-1-ylmethyl)-1H-indol-7-amine
CID 117183535
6-(piperidin-1-ylmethyl)-1H-pyridin-2-one
CID 170720086
[2-(morpholin-4-ylmethyl)-1H-indol-7-yl]methanamine
CID 117183411
1-methyl-2-(piperidin-1-ylmethyl)indole-4-carboxylic acid
CID 117173514
5-chloro-2-(piperidin-1-ylmethyl)-1H-indole
CID 117176618
5-(piperidin-1-ylmethyl)-1H-imidazole-2-carboxylic acid
CID 117191654
5-(azepan-1-ylmethyl)-1H-imidazole-2-carboxylic acid
CID 117191656
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid
CID 106903922
[4-(1H-indol-2-ylmethyl)piperazin-1-yl]-(7-methyl-1H-indol-2-yl)methanone
CID 155953233
3-(azepan-1-ylmethyl)-1-methylindole-4-carboxylic acid
CID 117171543

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-1H-indole-7-carboxylic acid?
The IUPAC name of 2-(azepan-1-ylmethyl)-1H-indole-7-carboxylic acid (CID 117183848) is 2-(azepan-1-ylmethyl)-1H-indole-7-carboxylic acid.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-1H-indole-7-carboxylic acid?
The canonical SMILES for 2-(azepan-1-ylmethyl)-1H-indole-7-carboxylic acid is O=C(O)c1cccc2cc(CN3CCCCCC3)[nH]c12.
What is the InChIKey of 2-(azepan-1-ylmethyl)-1H-indole-7-carboxylic acid?
The InChIKey is LWZLYXCBMHCKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c19-16(20)14-7-5-6-12-10-13(17-15(12)14)11-18-8-3-1-2-4-9-18/h5-7,10,17H,1-4,8-9,11H2,(H,19,20).
What are the key properties of 2-(azepan-1-ylmethyl)-1H-indole-7-carboxylic acid?
2-(azepan-1-ylmethyl)-1H-indole-7-carboxylic acid has a molecular weight of 272.35 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethyl)-1H-indole-7-carboxylic acid is sourced from PubChem (CID 117183848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).