3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(5-sulfamoyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide

C33H30ClF3N4O4S — CID 118406874

IUPAC3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(5-sulfamoyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)N(Cc3ccc(C(F)(F)F)cc3)c3ccc(S(N)(=O)=O)cn3)[nH]c3ccccc23)cc(C)c1Cl
InChIInChI=1S/C33H30ClF3N4O4S/c1-20-16-24(17-21(2)30(20)34)45-15-5-7-27-26-6-3-4-8-28(26)40-31(27)32(42)41(29-14-13-25(18-39-29)46(38,43)44)19-22-9-11-23(12-10-22)33(35,36)37/h3-4,6,8-14,16-18,40H,5,7,15,19H2,1-2H3,(H2,38,43,44)
InChIKeyZHQRUHLRFVMUKA-UHFFFAOYSA-N
MW671.14 g/mol
LogP7.36
Rot. Bonds10

About 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(5-sulfamoyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(5-sulfamoyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide (PubChem CID 118406874) has the molecular formula C33H30ClF3N4O4S and a molecular weight of 671.14 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(5-sulfamoyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(5-sulfamoyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide
PubChem CID118406874
Molecular FormulaC33H30ClF3N4O4S
Molecular Weight671.14 g/mol
Exact Mass670.16
IUPAC Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(5-sulfamoyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide
SMILESCc1cc(OCCCc2c(C(=O)N(Cc3ccc(C(F)(F)F)cc3)c3ccc(S(N)(=O)=O)cn3)[nH]c3ccccc23)cc(C)c1Cl
InChIInChI=1S/C33H30ClF3N4O4S/c1-20-16-24(17-21(2)30(20)34)45-15-5-7-27-26-6-3-4-8-28(26)40-31(27)32(42)41(29-14-13-25(18-39-29)46(38,43)44)19-22-9-11-23(12-10-22)33(35,36)37/h3-4,6,8-14,16-18,40H,5,7,15,19H2,1-2H3,(H2,38,43,44)
InChIKeyZHQRUHLRFVMUKA-UHFFFAOYSA-N
XLogP7.36
TPSA118.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.14
LogP ≤ 57.36
H-Bond Donors ≤ 52
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 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(5-sulfamoyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide?
The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(5-sulfamoyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide (CID 118406874) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(5-sulfamoyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(5-sulfamoyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide?
The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(5-sulfamoyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)N(Cc3ccc(C(F)(F)F)cc3)c3ccc(S(N)(=O)=O)cn3)[nH]c3ccccc23)cc(C)c1Cl.
What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(5-sulfamoyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide?
The InChIKey is ZHQRUHLRFVMUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClF3N4O4S/c1-20-16-24(17-21(2)30(20)34)45-15-5-7-27-26-6-3-4-8-28(26)40-31(27)32(42)41(29-14-13-25(18-39-29)46(38,43)44)19-22-9-11-23(12-10-22)33(35,36)37/h3-4,6,8-14,16-18,40H,5,7,15,19H2,1-2H3,(H2,38,43,44).
What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(5-sulfamoyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide?
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(5-sulfamoyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide has a molecular weight of 671.14 g/mol, XLogP of 7.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(5-sulfamoyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 118406874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).