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

C24H24Cl2F3N3O5S — CID 90082811

IUPAC6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)C(F)(F)F)[nH]c3cc(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C24H24Cl2F3N3O5S/c1-13-10-16(11-14(2)20(13)26)37-8-3-4-18-17-6-5-15(25)12-19(17)31-21(18)22(33)32-38(35,36)9-7-30-23(34)24(27,28)29/h5-6,10-12,31H,3-4,7-9H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyUFJRDUXURXDSQI-UHFFFAOYSA-N
MW594.44 g/mol
LogP4.84
Rot. Bonds10

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

6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide (PubChem CID 90082811) has the molecular formula C24H24Cl2F3N3O5S and a molecular weight of 594.44 g/mol. Its IUPAC name is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide
PubChem CID90082811
Molecular FormulaC24H24Cl2F3N3O5S
Molecular Weight594.44 g/mol
Exact Mass593.08
IUPAC Name6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)C(F)(F)F)[nH]c3cc(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C24H24Cl2F3N3O5S/c1-13-10-16(11-14(2)20(13)26)37-8-3-4-18-17-6-5-15(25)12-19(17)31-21(18)22(33)32-38(35,36)9-7-30-23(34)24(27,28)29/h5-6,10-12,31H,3-4,7-9H2,1-2H3,(H,30,34)(H,32,33)
InChIKeyUFJRDUXURXDSQI-UHFFFAOYSA-N
XLogP4.84
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.44
LogP ≤ 54.84
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-[(2,2,2-trifluoroacetyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide?
The IUPAC name of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide (CID 90082811) is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide?
The canonical SMILES for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)C(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-[(2,2,2-trifluoroacetyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide?
The InChIKey is UFJRDUXURXDSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2F3N3O5S/c1-13-10-16(11-14(2)20(13)26)37-8-3-4-18-17-6-5-15(25)12-19(17)31-21(18)22(33)32-38(35,36)9-7-30-23(34)24(27,28)29/h5-6,10-12,31H,3-4,7-9H2,1-2H3,(H,30,34)(H,32,33).
What are the key properties of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide?
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-[(2,2,2-trifluoroacetyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide has a molecular weight of 594.44 g/mol, XLogP of 4.84, 10 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-[(2,2,2-trifluoroacetyl)amino]ethylsulfonyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 90082811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).