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

C29H35Cl2N3O5S — CID 90083807

IUPAC6-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]c3cc(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C29H35Cl2N3O5S/c1-18-15-22(16-19(2)26(18)31)39-13-6-9-24-23-11-10-21(30)17-25(23)33-27(24)29(36)34-40(37,38)14-12-32-28(35)20-7-4-3-5-8-20/h10-11,15-17,20,33H,3-9,12-14H2,1-2H3,(H,32,35)(H,34,36)
InChIKeyNEPGYBYFRTXHOG-UHFFFAOYSA-N
MW608.59 g/mol
LogP5.86
Rot. Bonds11

About 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexanecarbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide

6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexanecarbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide (PubChem CID 90083807) has the molecular formula C29H35Cl2N3O5S and a molecular weight of 608.59 g/mol. Its IUPAC name is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexanecarbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexanecarbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide
PubChem CID90083807
Molecular FormulaC29H35Cl2N3O5S
Molecular Weight608.59 g/mol
Exact Mass607.17
IUPAC Name6-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]c3cc(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C29H35Cl2N3O5S/c1-18-15-22(16-19(2)26(18)31)39-13-6-9-24-23-11-10-21(30)17-25(23)33-27(24)29(36)34-40(37,38)14-12-32-28(35)20-7-4-3-5-8-20/h10-11,15-17,20,33H,3-9,12-14H2,1-2H3,(H,32,35)(H,34,36)
InChIKeyNEPGYBYFRTXHOG-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': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexanecarbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide?
The IUPAC name of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexanecarbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide (CID 90083807) is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexanecarbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexanecarbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-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]c3cc(Cl)ccc23)cc(C)c1Cl.
What is the InChIKey of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexanecarbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide?
The InChIKey is NEPGYBYFRTXHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2N3O5S/c1-18-15-22(16-19(2)26(18)31)39-13-6-9-24-23-11-10-21(30)17-25(23)33-27(24)29(36)34-40(37,38)14-12-32-28(35)20-7-4-3-5-8-20/h10-11,15-17,20,33H,3-9,12-14H2,1-2H3,(H,32,35)(H,34,36).
What are the key properties of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexanecarbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide?
6-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 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexanecarbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 90083807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).