3-(azepan-1-ylmethyl)-5-bromo-6-chloro-1-phenylindole-2-carboxylic acid

C22H22BrClN2O2 — CID 155367654

IUPAC3-(azepan-1-ylmethyl)-5-bromo-6-chloro-1-phenylindole-2-carboxylic acid
SMILESO=C(O)c1c(CN2CCCCCC2)c2cc(Br)c(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C22H22BrClN2O2/c23-18-12-16-17(14-25-10-6-1-2-7-11-25)21(22(27)28)26(20(16)13-19(18)24)15-8-4-3-5-9-15/h3-5,8-9,12-13H,1-2,6-7,10-11,14H2,(H,27,28)
InChIKeyOAPLXASOZMIKSS-UHFFFAOYSA-N
MW461.79 g/mol
LogP6.12
Rot. Bonds4

About 3-(azepan-1-ylmethyl)-5-bromo-6-chloro-1-phenylindole-2-carboxylic acid

3-(azepan-1-ylmethyl)-5-bromo-6-chloro-1-phenylindole-2-carboxylic acid (PubChem CID 155367654) has the molecular formula C22H22BrClN2O2 and a molecular weight of 461.79 g/mol. Its IUPAC name is 3-(azepan-1-ylmethyl)-5-bromo-6-chloro-1-phenylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-(azepan-1-ylmethyl)-5-bromo-6-chloro-1-phenylindole-2-carboxylic acid
PubChem CID155367654
Molecular FormulaC22H22BrClN2O2
Molecular Weight461.79 g/mol
Exact Mass460.06
IUPAC Name3-(azepan-1-ylmethyl)-5-bromo-6-chloro-1-phenylindole-2-carboxylic acid
SMILESO=C(O)c1c(CN2CCCCCC2)c2cc(Br)c(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C22H22BrClN2O2/c23-18-12-16-17(14-25-10-6-1-2-7-11-25)21(22(27)28)26(20(16)13-19(18)24)15-8-4-3-5-9-15/h3-5,8-9,12-13H,1-2,6-7,10-11,14H2,(H,27,28)
InChIKeyOAPLXASOZMIKSS-UHFFFAOYSA-N
XLogP6.12
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.79
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylmethyl)-5-bromo-6-chloro-1-phenylindole-2-carboxylic acid?
The IUPAC name of 3-(azepan-1-ylmethyl)-5-bromo-6-chloro-1-phenylindole-2-carboxylic acid (CID 155367654) is 3-(azepan-1-ylmethyl)-5-bromo-6-chloro-1-phenylindole-2-carboxylic acid.
What is the SMILES notation for 3-(azepan-1-ylmethyl)-5-bromo-6-chloro-1-phenylindole-2-carboxylic acid?
The canonical SMILES for 3-(azepan-1-ylmethyl)-5-bromo-6-chloro-1-phenylindole-2-carboxylic acid is O=C(O)c1c(CN2CCCCCC2)c2cc(Br)c(Cl)cc2n1-c1ccccc1.
What is the InChIKey of 3-(azepan-1-ylmethyl)-5-bromo-6-chloro-1-phenylindole-2-carboxylic acid?
The InChIKey is OAPLXASOZMIKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN2O2/c23-18-12-16-17(14-25-10-6-1-2-7-11-25)21(22(27)28)26(20(16)13-19(18)24)15-8-4-3-5-9-15/h3-5,8-9,12-13H,1-2,6-7,10-11,14H2,(H,27,28).
What are the key properties of 3-(azepan-1-ylmethyl)-5-bromo-6-chloro-1-phenylindole-2-carboxylic acid?
3-(azepan-1-ylmethyl)-5-bromo-6-chloro-1-phenylindole-2-carboxylic acid has a molecular weight of 461.79 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylmethyl)-5-bromo-6-chloro-1-phenylindole-2-carboxylic acid is sourced from PubChem (CID 155367654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).