4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexanecarbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide

C29H35Cl2N3O5S — CID 90083842

IUPAC4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexanecarbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)C3CCCCC3)[nH]c3cccc(Cl)c23)cc(C)c1Cl
InChIInChI=1S/C29H35Cl2N3O5S/c1-18-16-21(17-19(2)26(18)31)39-14-7-10-22-25-23(30)11-6-12-24(25)33-27(22)29(36)34-40(37,38)15-13-32-28(35)20-8-4-3-5-9-20/h6,11-12,16-17,20,33H,3-5,7-10,13-15H2,1-2H3,(H,32,35)(H,34,36)
InChIKeyICBDWYFBGGTQQX-UHFFFAOYSA-N
MW608.59 g/mol
LogP5.86
Rot. Bonds11

About 4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexanecarbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide

4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexanecarbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide (PubChem CID 90083842) has the molecular formula C29H35Cl2N3O5S and a molecular weight of 608.59 g/mol. Its IUPAC name is 4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexanecarbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexanecarbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide
PubChem CID90083842
Molecular FormulaC29H35Cl2N3O5S
Molecular Weight608.59 g/mol
Exact Mass607.17
IUPAC Name4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexanecarbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)C3CCCCC3)[nH]c3cccc(Cl)c23)cc(C)c1Cl
InChIInChI=1S/C29H35Cl2N3O5S/c1-18-16-21(17-19(2)26(18)31)39-14-7-10-22-25-23(30)11-6-12-24(25)33-27(22)29(36)34-40(37,38)15-13-32-28(35)20-8-4-3-5-9-20/h6,11-12,16-17,20,33H,3-5,7-10,13-15H2,1-2H3,(H,32,35)(H,34,36)
InChIKeyICBDWYFBGGTQQX-UHFFFAOYSA-N
XLogP5.86
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.59
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexanecarbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide 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 4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexanecarbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide?
The IUPAC name of 4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexanecarbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide (CID 90083842) is 4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexanecarbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexanecarbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide?
The canonical SMILES for 4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexanecarbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)C3CCCCC3)[nH]c3cccc(Cl)c23)cc(C)c1Cl.
What is the InChIKey of 4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexanecarbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide?
The InChIKey is ICBDWYFBGGTQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2N3O5S/c1-18-16-21(17-19(2)26(18)31)39-14-7-10-22-25-23(30)11-6-12-24(25)33-27(22)29(36)34-40(37,38)15-13-32-28(35)20-8-4-3-5-9-20/h6,11-12,16-17,20,33H,3-5,7-10,13-15H2,1-2H3,(H,32,35)(H,34,36).
What are the key properties of 4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexanecarbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide?
4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexanecarbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide has a molecular weight of 608.59 g/mol, XLogP of 5.86, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexanecarbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 90083842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).