3-chloro-8-(4-ethylcyclohexyl)oxy-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indole

C27H29ClN2O3S — CID 163634591

IUPAC3-chloro-8-(4-ethylcyclohexyl)oxy-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indole
SMILESCCC1CCC(Oc2ccc(-c3cccc(S(=O)(=O)CC)c3)c3c2[nH]c2ncc(Cl)cc23)CC1
InChIInChI=1S/C27H29ClN2O3S/c1-3-17-8-10-20(11-9-17)33-24-13-12-22(18-6-5-7-21(14-18)34(31,32)4-2)25-23-15-19(28)16-29-27(23)30-26(24)25/h5-7,12-17,20H,3-4,8-11H2,1-2H3,(H,29,30)
InChIKeyHYZUWPRLIZFAER-UHFFFAOYSA-N
MW497.06 g/mol
LogP7.18
Rot. Bonds6

About 3-chloro-8-(4-ethylcyclohexyl)oxy-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indole

3-chloro-8-(4-ethylcyclohexyl)oxy-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indole (PubChem CID 163634591) has the molecular formula C27H29ClN2O3S and a molecular weight of 497.06 g/mol. Its IUPAC name is 3-chloro-8-(4-ethylcyclohexyl)oxy-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indole.

Molecular Properties

Compound Name3-chloro-8-(4-ethylcyclohexyl)oxy-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indole
PubChem CID163634591
Molecular FormulaC27H29ClN2O3S
Molecular Weight497.06 g/mol
Exact Mass496.16
IUPAC Name3-chloro-8-(4-ethylcyclohexyl)oxy-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indole
SMILESCCC1CCC(Oc2ccc(-c3cccc(S(=O)(=O)CC)c3)c3c2[nH]c2ncc(Cl)cc23)CC1
InChIInChI=1S/C27H29ClN2O3S/c1-3-17-8-10-20(11-9-17)33-24-13-12-22(18-6-5-7-21(14-18)34(31,32)4-2)25-23-15-19(28)16-29-27(23)30-26(24)25/h5-7,12-17,20H,3-4,8-11H2,1-2H3,(H,29,30)
InChIKeyHYZUWPRLIZFAER-UHFFFAOYSA-N
XLogP7.18
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.06
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-8-(4-ethylcyclohexyl)oxy-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-(4-ethylcyclohexyl)oxy-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indole?
The IUPAC name of 3-chloro-8-(4-ethylcyclohexyl)oxy-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indole (CID 163634591) is 3-chloro-8-(4-ethylcyclohexyl)oxy-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indole.
What is the SMILES notation for 3-chloro-8-(4-ethylcyclohexyl)oxy-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indole?
The canonical SMILES for 3-chloro-8-(4-ethylcyclohexyl)oxy-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indole is CCC1CCC(Oc2ccc(-c3cccc(S(=O)(=O)CC)c3)c3c2[nH]c2ncc(Cl)cc23)CC1.
What is the InChIKey of 3-chloro-8-(4-ethylcyclohexyl)oxy-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indole?
The InChIKey is HYZUWPRLIZFAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O3S/c1-3-17-8-10-20(11-9-17)33-24-13-12-22(18-6-5-7-21(14-18)34(31,32)4-2)25-23-15-19(28)16-29-27(23)30-26(24)25/h5-7,12-17,20H,3-4,8-11H2,1-2H3,(H,29,30).
What are the key properties of 3-chloro-8-(4-ethylcyclohexyl)oxy-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indole?
3-chloro-8-(4-ethylcyclohexyl)oxy-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indole has a molecular weight of 497.06 g/mol, XLogP of 7.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-(4-ethylcyclohexyl)oxy-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indole is sourced from PubChem (CID 163634591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).