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

C24H19ClF2N2O3S — CID 134815421

IUPAC5-chloro-N-[(2,3-difluorophenyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3cccc(F)c3F)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C24H19ClF2N2O3S/c1-13-8-14(2)10-17(9-13)33(31,32)23-18-11-16(25)6-7-20(18)29-22(23)24(30)28-12-15-4-3-5-19(26)21(15)27/h3-11,29H,12H2,1-2H3,(H,28,30)
InChIKeyPAWKBHUWKHKFHO-UHFFFAOYSA-N
MW488.94 g/mol
LogP5.48
Rot. Bonds5

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

5-chloro-N-[(2,3-difluorophenyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide (PubChem CID 134815421) has the molecular formula C24H19ClF2N2O3S and a molecular weight of 488.94 g/mol. Its IUPAC name is 5-chloro-N-[(2,3-difluorophenyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2,3-difluorophenyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
PubChem CID134815421
Molecular FormulaC24H19ClF2N2O3S
Molecular Weight488.94 g/mol
Exact Mass488.08
IUPAC Name5-chloro-N-[(2,3-difluorophenyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3cccc(F)c3F)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C24H19ClF2N2O3S/c1-13-8-14(2)10-17(9-13)33(31,32)23-18-11-16(25)6-7-20(18)29-22(23)24(30)28-12-15-4-3-5-19(26)21(15)27/h3-11,29H,12H2,1-2H3,(H,28,30)
InChIKeyPAWKBHUWKHKFHO-UHFFFAOYSA-N
XLogP5.48
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.94
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,3-difluorophenyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2,3-difluorophenyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide (CID 134815421) is 5-chloro-N-[(2,3-difluorophenyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2,3-difluorophenyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2,3-difluorophenyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3cccc(F)c3F)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 5-chloro-N-[(2,3-difluorophenyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
The InChIKey is PAWKBHUWKHKFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF2N2O3S/c1-13-8-14(2)10-17(9-13)33(31,32)23-18-11-16(25)6-7-20(18)29-22(23)24(30)28-12-15-4-3-5-19(26)21(15)27/h3-11,29H,12H2,1-2H3,(H,28,30).
What are the key properties of 5-chloro-N-[(2,3-difluorophenyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
5-chloro-N-[(2,3-difluorophenyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide has a molecular weight of 488.94 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2,3-difluorophenyl)methyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide is sourced from PubChem (CID 134815421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).