[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl N-cyclohexylcarbamate

C23H25ClN2O2 — CID 52951230

IUPAC[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl N-cyclohexylcarbamate
SMILESO=C(NC1CCCCC1)OCc1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C23H25ClN2O2/c24-19-12-10-17(11-13-19)14-26-15-18(21-8-4-5-9-22(21)26)16-28-23(27)25-20-6-2-1-3-7-20/h4-5,8-13,15,20H,1-3,6-7,14,16H2,(H,25,27)
InChIKeyBQTMFQZURXBQQU-UHFFFAOYSA-N
MW396.92 g/mol
LogP5.90
Rot. Bonds5

About [1-[(4-chlorophenyl)methyl]indol-3-yl]methyl N-cyclohexylcarbamate

[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl N-cyclohexylcarbamate (PubChem CID 52951230) has the molecular formula C23H25ClN2O2 and a molecular weight of 396.92 g/mol. Its IUPAC name is [1-[(4-chlorophenyl)methyl]indol-3-yl]methyl N-cyclohexylcarbamate.

Molecular Properties

Compound Name[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl N-cyclohexylcarbamate
PubChem CID52951230
Molecular FormulaC23H25ClN2O2
Molecular Weight396.92 g/mol
Exact Mass396.16
IUPAC Name[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl N-cyclohexylcarbamate
SMILESO=C(NC1CCCCC1)OCc1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C23H25ClN2O2/c24-19-12-10-17(11-13-19)14-26-15-18(21-8-4-5-9-22(21)26)16-28-23(27)25-20-6-2-1-3-7-20/h4-5,8-13,15,20H,1-3,6-7,14,16H2,(H,25,27)
InChIKeyBQTMFQZURXBQQU-UHFFFAOYSA-N
XLogP5.90
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.92
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenyl)methyl]indol-3-yl]methyl N-cyclohexylcarbamate?
The IUPAC name of [1-[(4-chlorophenyl)methyl]indol-3-yl]methyl N-cyclohexylcarbamate (CID 52951230) is [1-[(4-chlorophenyl)methyl]indol-3-yl]methyl N-cyclohexylcarbamate.
What is the SMILES notation for [1-[(4-chlorophenyl)methyl]indol-3-yl]methyl N-cyclohexylcarbamate?
The canonical SMILES for [1-[(4-chlorophenyl)methyl]indol-3-yl]methyl N-cyclohexylcarbamate is O=C(NC1CCCCC1)OCc1cn(Cc2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of [1-[(4-chlorophenyl)methyl]indol-3-yl]methyl N-cyclohexylcarbamate?
The InChIKey is BQTMFQZURXBQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O2/c24-19-12-10-17(11-13-19)14-26-15-18(21-8-4-5-9-22(21)26)16-28-23(27)25-20-6-2-1-3-7-20/h4-5,8-13,15,20H,1-3,6-7,14,16H2,(H,25,27).
What are the key properties of [1-[(4-chlorophenyl)methyl]indol-3-yl]methyl N-cyclohexylcarbamate?
[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl N-cyclohexylcarbamate has a molecular weight of 396.92 g/mol, XLogP of 5.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenyl)methyl]indol-3-yl]methyl N-cyclohexylcarbamate is sourced from PubChem (CID 52951230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).