3-(azepan-1-ylmethyl)-1-methylindole-4-carboxylic acid

C17H22N2O2 — CID 117171543

IUPAC3-(azepan-1-ylmethyl)-1-methylindole-4-carboxylic acid
SMILESCn1cc(CN2CCCCCC2)c2c(C(=O)O)cccc21
InChIInChI=1S/C17H22N2O2/c1-18-11-13(12-19-9-4-2-3-5-10-19)16-14(17(20)21)7-6-8-15(16)18/h6-8,11H,2-5,9-10,12H2,1H3,(H,20,21)
InChIKeyMAPAPDSLXIHCBI-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.25
Rot. Bonds3

About 3-(azepan-1-ylmethyl)-1-methylindole-4-carboxylic acid

3-(azepan-1-ylmethyl)-1-methylindole-4-carboxylic acid (PubChem CID 117171543) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-(azepan-1-ylmethyl)-1-methylindole-4-carboxylic acid.

Molecular Properties

Compound Name3-(azepan-1-ylmethyl)-1-methylindole-4-carboxylic acid
PubChem CID117171543
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name3-(azepan-1-ylmethyl)-1-methylindole-4-carboxylic acid
SMILESCn1cc(CN2CCCCCC2)c2c(C(=O)O)cccc21
InChIInChI=1S/C17H22N2O2/c1-18-11-13(12-19-9-4-2-3-5-10-19)16-14(17(20)21)7-6-8-15(16)18/h6-8,11H,2-5,9-10,12H2,1H3,(H,20,21)
InChIKeyMAPAPDSLXIHCBI-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

[1-methyl-3-(piperidin-1-ylmethyl)indol-4-yl]methanamine
CID 117171054
1-methyl-3-(propan-2-yloxymethyl)indole-4-carboxylic acid
CID 117171603
1-methyl-2-(piperidin-1-ylmethyl)indole-4-carboxylic acid
CID 117173514
1-(2-hydroxyethyl)-3-(2-pyrrolidin-1-ylethyl)indole-4-carboxylic acid
CID 83947820
3-[(3-hydroxyphenoxy)methyl]-1-methylindole-4-carboxylic acid
CID 117171575
4-chloro-1-methyl-3-(piperazin-1-ylmethyl)indole
CID 82666815
1-methyl-3-[(3-methylphenoxy)methyl]indole-4-carboxylic acid
CID 117171568
1-methyl-3-[2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]indole-4-carboxylic acid
CID 66772104
3-(1-fluoroethyl)-1-methylindole-4-carboxylic acid
CID 84686515
4-[(4-fluoro-1-methylindol-3-yl)methyl]morpholine
CID 117171192
4-[(4-bromo-1-methylindol-3-yl)methyl]morpholine
CID 117171194
3-[(4-methylpiperazin-1-yl)methyl]-1-benzothiophene-4-carboxylic acid
CID 117171010

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylmethyl)-1-methylindole-4-carboxylic acid?
The IUPAC name of 3-(azepan-1-ylmethyl)-1-methylindole-4-carboxylic acid (CID 117171543) is 3-(azepan-1-ylmethyl)-1-methylindole-4-carboxylic acid.
What is the SMILES notation for 3-(azepan-1-ylmethyl)-1-methylindole-4-carboxylic acid?
The canonical SMILES for 3-(azepan-1-ylmethyl)-1-methylindole-4-carboxylic acid is Cn1cc(CN2CCCCCC2)c2c(C(=O)O)cccc21.
What is the InChIKey of 3-(azepan-1-ylmethyl)-1-methylindole-4-carboxylic acid?
The InChIKey is MAPAPDSLXIHCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-18-11-13(12-19-9-4-2-3-5-10-19)16-14(17(20)21)7-6-8-15(16)18/h6-8,11H,2-5,9-10,12H2,1H3,(H,20,21).
What are the key properties of 3-(azepan-1-ylmethyl)-1-methylindole-4-carboxylic acid?
3-(azepan-1-ylmethyl)-1-methylindole-4-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 3-(azepan-1-ylmethyl)-1-methylindole-4-carboxylic acid is sourced from PubChem (CID 117171543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).