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

C30H28Cl2F3N3O5S — CID 90085736

IUPAC6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(trifluoromethyl)benzoyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)c3ccccc3C(F)(F)F)[nH]c3cc(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C30H28Cl2F3N3O5S/c1-17-14-20(15-18(2)26(17)32)43-12-5-7-22-21-10-9-19(31)16-25(21)37-27(22)29(40)38-44(41,42)13-11-36-28(39)23-6-3-4-8-24(23)30(33,34)35/h3-4,6,8-10,14-16,37H,5,7,11-13H2,1-2H3,(H,36,39)(H,38,40)
InChIKeyHJKPOBRXJDMTHB-UHFFFAOYSA-N
MW670.54 g/mol
LogP6.61
Rot. Bonds11

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

6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(trifluoromethyl)benzoyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide (PubChem CID 90085736) has the molecular formula C30H28Cl2F3N3O5S and a molecular weight of 670.54 g/mol. Its IUPAC name is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(trifluoromethyl)benzoyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(trifluoromethyl)benzoyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide
PubChem CID90085736
Molecular FormulaC30H28Cl2F3N3O5S
Molecular Weight670.54 g/mol
Exact Mass669.11
IUPAC Name6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(trifluoromethyl)benzoyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)c3ccccc3C(F)(F)F)[nH]c3cc(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C30H28Cl2F3N3O5S/c1-17-14-20(15-18(2)26(17)32)43-12-5-7-22-21-10-9-19(31)16-25(21)37-27(22)29(40)38-44(41,42)13-11-36-28(39)23-6-3-4-8-24(23)30(33,34)35/h3-4,6,8-10,14-16,37H,5,7,11-13H2,1-2H3,(H,36,39)(H,38,40)
InChIKeyHJKPOBRXJDMTHB-UHFFFAOYSA-N
XLogP6.61
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.54
LogP ≤ 56.61
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-[[2-(trifluoromethyl)benzoyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide?
The IUPAC name of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(trifluoromethyl)benzoyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide (CID 90085736) is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(trifluoromethyl)benzoyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(trifluoromethyl)benzoyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(trifluoromethyl)benzoyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)c3ccccc3C(F)(F)F)[nH]c3cc(Cl)ccc23)cc(C)c1Cl.
What is the InChIKey of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(trifluoromethyl)benzoyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide?
The InChIKey is HJKPOBRXJDMTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2F3N3O5S/c1-17-14-20(15-18(2)26(17)32)43-12-5-7-22-21-10-9-19(31)16-25(21)37-27(22)29(40)38-44(41,42)13-11-36-28(39)23-6-3-4-8-24(23)30(33,34)35/h3-4,6,8-10,14-16,37H,5,7,11-13H2,1-2H3,(H,36,39)(H,38,40).
What are the key properties of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(trifluoromethyl)benzoyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide?
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[[2-(trifluoromethyl)benzoyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide has a molecular weight of 670.54 g/mol, XLogP of 6.61, 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-[[2-(trifluoromethyl)benzoyl]amino]ethylsulfonyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 90085736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).