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

C25H22ClFN2O3S — CID 134815468

IUPAC5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(1S)-1-(2-fluorophenyl)ethyl]-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)c3ccccc3F)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C25H22ClFN2O3S/c1-14-10-15(2)12-18(11-14)33(31,32)24-20-13-17(26)8-9-22(20)29-23(24)25(30)28-16(3)19-6-4-5-7-21(19)27/h4-13,16,29H,1-3H3,(H,28,30)/t16-/m0/s1
InChIKeySACVQCSUJZLDFZ-INIZCTEOSA-N
MW484.98 g/mol
LogP5.90
Rot. Bonds5

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

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(1S)-1-(2-fluorophenyl)ethyl]-1H-indole-2-carboxamide (PubChem CID 134815468) has the molecular formula C25H22ClFN2O3S and a molecular weight of 484.98 g/mol. Its IUPAC name is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(1S)-1-(2-fluorophenyl)ethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(1S)-1-(2-fluorophenyl)ethyl]-1H-indole-2-carboxamide
PubChem CID134815468
Molecular FormulaC25H22ClFN2O3S
Molecular Weight484.98 g/mol
Exact Mass484.10
IUPAC Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(1S)-1-(2-fluorophenyl)ethyl]-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)c3ccccc3F)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C25H22ClFN2O3S/c1-14-10-15(2)12-18(11-14)33(31,32)24-20-13-17(26)8-9-22(20)29-23(24)25(30)28-16(3)19-6-4-5-7-21(19)27/h4-13,16,29H,1-3H3,(H,28,30)/t16-/m0/s1
InChIKeySACVQCSUJZLDFZ-INIZCTEOSA-N
XLogP5.90
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.98
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(1S)-1-(2-fluorophenyl)ethyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(1S)-1-(2-fluorophenyl)ethyl]-1H-indole-2-carboxamide (CID 134815468) is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(1S)-1-(2-fluorophenyl)ethyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(1S)-1-(2-fluorophenyl)ethyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(1S)-1-(2-fluorophenyl)ethyl]-1H-indole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)c3ccccc3F)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(1S)-1-(2-fluorophenyl)ethyl]-1H-indole-2-carboxamide?
The InChIKey is SACVQCSUJZLDFZ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H22ClFN2O3S/c1-14-10-15(2)12-18(11-14)33(31,32)24-20-13-17(26)8-9-22(20)29-23(24)25(30)28-16(3)19-6-4-5-7-21(19)27/h4-13,16,29H,1-3H3,(H,28,30)/t16-/m0/s1.
What are the key properties of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(1S)-1-(2-fluorophenyl)ethyl]-1H-indole-2-carboxamide?
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(1S)-1-(2-fluorophenyl)ethyl]-1H-indole-2-carboxamide has a molecular weight of 484.98 g/mol, XLogP of 5.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(1S)-1-(2-fluorophenyl)ethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 134815468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).