5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2-fluoro-6-methoxyphenyl)methyl]-1H-indole-2-carboxamide

C25H22ClFN2O4S — CID 134815137

IUPAC5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2-fluoro-6-methoxyphenyl)methyl]-1H-indole-2-carboxamide
SMILESCOc1cccc(F)c1CNC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C25H22ClFN2O4S/c1-14-9-15(2)11-17(10-14)34(31,32)24-18-12-16(26)7-8-21(18)29-23(24)25(30)28-13-19-20(27)5-4-6-22(19)33-3/h4-12,29H,13H2,1-3H3,(H,28,30)
InChIKeyHZDNRIDWXQLYCT-UHFFFAOYSA-N
MW500.98 g/mol
LogP5.35
Rot. Bonds6

About 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2-fluoro-6-methoxyphenyl)methyl]-1H-indole-2-carboxamide

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2-fluoro-6-methoxyphenyl)methyl]-1H-indole-2-carboxamide (PubChem CID 134815137) has the molecular formula C25H22ClFN2O4S and a molecular weight of 500.98 g/mol. Its IUPAC name is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2-fluoro-6-methoxyphenyl)methyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2-fluoro-6-methoxyphenyl)methyl]-1H-indole-2-carboxamide
PubChem CID134815137
Molecular FormulaC25H22ClFN2O4S
Molecular Weight500.98 g/mol
Exact Mass500.10
IUPAC Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2-fluoro-6-methoxyphenyl)methyl]-1H-indole-2-carboxamide
SMILESCOc1cccc(F)c1CNC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C25H22ClFN2O4S/c1-14-9-15(2)11-17(10-14)34(31,32)24-18-12-16(26)7-8-21(18)29-23(24)25(30)28-13-19-20(27)5-4-6-22(19)33-3/h4-12,29H,13H2,1-3H3,(H,28,30)
InChIKeyHZDNRIDWXQLYCT-UHFFFAOYSA-N
XLogP5.35
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.98
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2-fluoro-6-methoxyphenyl)methyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2-fluoro-6-methoxyphenyl)methyl]-1H-indole-2-carboxamide (CID 134815137) is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2-fluoro-6-methoxyphenyl)methyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2-fluoro-6-methoxyphenyl)methyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2-fluoro-6-methoxyphenyl)methyl]-1H-indole-2-carboxamide is COc1cccc(F)c1CNC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)c1cc(C)cc(C)c1.
What is the InChIKey of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2-fluoro-6-methoxyphenyl)methyl]-1H-indole-2-carboxamide?
The InChIKey is HZDNRIDWXQLYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2O4S/c1-14-9-15(2)11-17(10-14)34(31,32)24-18-12-16(26)7-8-21(18)29-23(24)25(30)28-13-19-20(27)5-4-6-22(19)33-3/h4-12,29H,13H2,1-3H3,(H,28,30).
What are the key properties of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2-fluoro-6-methoxyphenyl)methyl]-1H-indole-2-carboxamide?
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2-fluoro-6-methoxyphenyl)methyl]-1H-indole-2-carboxamide has a molecular weight of 500.98 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2-fluoro-6-methoxyphenyl)methyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 134815137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).