7-chloro-1-(cyclohexylmethyl)indole-3-carboxylic acid

C16H18ClNO2 — CID 68674009

IUPAC7-chloro-1-(cyclohexylmethyl)indole-3-carboxylic acid
SMILESO=C(O)c1cn(CC2CCCCC2)c2c(Cl)cccc12
InChIInChI=1S/C16H18ClNO2/c17-14-8-4-7-12-13(16(19)20)10-18(15(12)14)9-11-5-2-1-3-6-11/h4,7-8,10-11H,1-3,5-6,9H2,(H,19,20)
InChIKeySIURBPYKXPXJDC-UHFFFAOYSA-N
MW291.78 g/mol
LogP4.57
Rot. Bonds3

About 7-chloro-1-(cyclohexylmethyl)indole-3-carboxylic acid

7-chloro-1-(cyclohexylmethyl)indole-3-carboxylic acid (PubChem CID 68674009) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 7-chloro-1-(cyclohexylmethyl)indole-3-carboxylic acid.

Molecular Properties

Compound Name7-chloro-1-(cyclohexylmethyl)indole-3-carboxylic acid
PubChem CID68674009
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name7-chloro-1-(cyclohexylmethyl)indole-3-carboxylic acid
SMILESO=C(O)c1cn(CC2CCCCC2)c2c(Cl)cccc12
InChIInChI=1S/C16H18ClNO2/c17-14-8-4-7-12-13(16(19)20)10-18(15(12)14)9-11-5-2-1-3-6-11/h4,7-8,10-11H,1-3,5-6,9H2,(H,19,20)
InChIKeySIURBPYKXPXJDC-UHFFFAOYSA-N
XLogP4.57
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(cyclohexylmethyl)indole-3-carboxylic acid?
The IUPAC name of 7-chloro-1-(cyclohexylmethyl)indole-3-carboxylic acid (CID 68674009) is 7-chloro-1-(cyclohexylmethyl)indole-3-carboxylic acid.
What is the SMILES notation for 7-chloro-1-(cyclohexylmethyl)indole-3-carboxylic acid?
The canonical SMILES for 7-chloro-1-(cyclohexylmethyl)indole-3-carboxylic acid is O=C(O)c1cn(CC2CCCCC2)c2c(Cl)cccc12.
What is the InChIKey of 7-chloro-1-(cyclohexylmethyl)indole-3-carboxylic acid?
The InChIKey is SIURBPYKXPXJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c17-14-8-4-7-12-13(16(19)20)10-18(15(12)14)9-11-5-2-1-3-6-11/h4,7-8,10-11H,1-3,5-6,9H2,(H,19,20).
What are the key properties of 7-chloro-1-(cyclohexylmethyl)indole-3-carboxylic acid?
7-chloro-1-(cyclohexylmethyl)indole-3-carboxylic acid has a molecular weight of 291.78 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(cyclohexylmethyl)indole-3-carboxylic acid is sourced from PubChem (CID 68674009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).