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

C25H21ClF2N2O3S — CID 134815155

IUPAC5-chloro-N-[1-(3,5-difluorophenyl)ethyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)c3cc(F)cc(F)c3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C25H21ClF2N2O3S/c1-13-6-14(2)8-20(7-13)34(32,33)24-21-11-17(26)4-5-22(21)30-23(24)25(31)29-15(3)16-9-18(27)12-19(28)10-16/h4-12,15,30H,1-3H3,(H,29,31)
InChIKeyLKLCTHILXOGUKA-UHFFFAOYSA-N
MW502.97 g/mol
LogP6.04
Rot. Bonds5

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

5-chloro-N-[1-(3,5-difluorophenyl)ethyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide (PubChem CID 134815155) has the molecular formula C25H21ClF2N2O3S and a molecular weight of 502.97 g/mol. Its IUPAC name is 5-chloro-N-[1-(3,5-difluorophenyl)ethyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1-(3,5-difluorophenyl)ethyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
PubChem CID134815155
Molecular FormulaC25H21ClF2N2O3S
Molecular Weight502.97 g/mol
Exact Mass502.09
IUPAC Name5-chloro-N-[1-(3,5-difluorophenyl)ethyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)c3cc(F)cc(F)c3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C25H21ClF2N2O3S/c1-13-6-14(2)8-20(7-13)34(32,33)24-21-11-17(26)4-5-22(21)30-23(24)25(31)29-15(3)16-9-18(27)12-19(28)10-16/h4-12,15,30H,1-3H3,(H,29,31)
InChIKeyLKLCTHILXOGUKA-UHFFFAOYSA-N
XLogP6.04
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.97
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(3,5-difluorophenyl)ethyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-N-[1-(3,5-difluorophenyl)ethyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide (CID 134815155) is 5-chloro-N-[1-(3,5-difluorophenyl)ethyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[1-(3,5-difluorophenyl)ethyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[1-(3,5-difluorophenyl)ethyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)c3cc(F)cc(F)c3)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 5-chloro-N-[1-(3,5-difluorophenyl)ethyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
The InChIKey is LKLCTHILXOGUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF2N2O3S/c1-13-6-14(2)8-20(7-13)34(32,33)24-21-11-17(26)4-5-22(21)30-23(24)25(31)29-15(3)16-9-18(27)12-19(28)10-16/h4-12,15,30H,1-3H3,(H,29,31).
What are the key properties of 5-chloro-N-[1-(3,5-difluorophenyl)ethyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
5-chloro-N-[1-(3,5-difluorophenyl)ethyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide has a molecular weight of 502.97 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(3,5-difluorophenyl)ethyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide is sourced from PubChem (CID 134815155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).