[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl 2-cyclohexylacetate

C24H26ClNO2 — CID 85470090

IUPAC[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl 2-cyclohexylacetate
SMILESO=C(CC1CCCCC1)OCc1cn(Cc2cccc(Cl)c2)c2ccccc12
InChIInChI=1S/C24H26ClNO2/c25-21-10-6-9-19(13-21)15-26-16-20(22-11-4-5-12-23(22)26)17-28-24(27)14-18-7-2-1-3-8-18/h4-6,9-13,16,18H,1-3,7-8,14-15,17H2
InChIKeyNWOFQLGEXRJKCT-UHFFFAOYSA-N
MW395.93 g/mol
LogP6.36
Rot. Bonds6

About [1-[(3-chlorophenyl)methyl]indol-3-yl]methyl 2-cyclohexylacetate

[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl 2-cyclohexylacetate (PubChem CID 85470090) has the molecular formula C24H26ClNO2 and a molecular weight of 395.93 g/mol. Its IUPAC name is [1-[(3-chlorophenyl)methyl]indol-3-yl]methyl 2-cyclohexylacetate.

Molecular Properties

Compound Name[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl 2-cyclohexylacetate
PubChem CID85470090
Molecular FormulaC24H26ClNO2
Molecular Weight395.93 g/mol
Exact Mass395.17
IUPAC Name[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl 2-cyclohexylacetate
SMILESO=C(CC1CCCCC1)OCc1cn(Cc2cccc(Cl)c2)c2ccccc12
InChIInChI=1S/C24H26ClNO2/c25-21-10-6-9-19(13-21)15-26-16-20(22-11-4-5-12-23(22)26)17-28-24(27)14-18-7-2-1-3-8-18/h4-6,9-13,16,18H,1-3,7-8,14-15,17H2
InChIKeyNWOFQLGEXRJKCT-UHFFFAOYSA-N
XLogP6.36
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.93
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[(3-chlorophenyl)methyl]indol-3-yl]methyl 2-cyclohexylacetate?
The IUPAC name of [1-[(3-chlorophenyl)methyl]indol-3-yl]methyl 2-cyclohexylacetate (CID 85470090) is [1-[(3-chlorophenyl)methyl]indol-3-yl]methyl 2-cyclohexylacetate.
What is the SMILES notation for [1-[(3-chlorophenyl)methyl]indol-3-yl]methyl 2-cyclohexylacetate?
The canonical SMILES for [1-[(3-chlorophenyl)methyl]indol-3-yl]methyl 2-cyclohexylacetate is O=C(CC1CCCCC1)OCc1cn(Cc2cccc(Cl)c2)c2ccccc12.
What is the InChIKey of [1-[(3-chlorophenyl)methyl]indol-3-yl]methyl 2-cyclohexylacetate?
The InChIKey is NWOFQLGEXRJKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO2/c25-21-10-6-9-19(13-21)15-26-16-20(22-11-4-5-12-23(22)26)17-28-24(27)14-18-7-2-1-3-8-18/h4-6,9-13,16,18H,1-3,7-8,14-15,17H2.
What are the key properties of [1-[(3-chlorophenyl)methyl]indol-3-yl]methyl 2-cyclohexylacetate?
[1-[(3-chlorophenyl)methyl]indol-3-yl]methyl 2-cyclohexylacetate has a molecular weight of 395.93 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-chlorophenyl)methyl]indol-3-yl]methyl 2-cyclohexylacetate is sourced from PubChem (CID 85470090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).