5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-pyrrol-1-ylethyl)-1H-indole-2-carboxamide

C23H22ClN3O3S — CID 51353683

IUPAC5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-pyrrol-1-ylethyl)-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCn3cccc3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C23H22ClN3O3S/c1-15-11-16(2)13-18(12-15)31(29,30)22-19-14-17(24)5-6-20(19)26-21(22)23(28)25-7-10-27-8-3-4-9-27/h3-6,8-9,11-14,26H,7,10H2,1-2H3,(H,25,28)
InChIKeyVPIPMVMIKZKSSD-UHFFFAOYSA-N
MW455.97 g/mol
LogP4.50
Rot. Bonds6

About 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-pyrrol-1-ylethyl)-1H-indole-2-carboxamide

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-pyrrol-1-ylethyl)-1H-indole-2-carboxamide (PubChem CID 51353683) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-pyrrol-1-ylethyl)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-pyrrol-1-ylethyl)-1H-indole-2-carboxamide
PubChem CID51353683
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-pyrrol-1-ylethyl)-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCn3cccc3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C23H22ClN3O3S/c1-15-11-16(2)13-18(12-15)31(29,30)22-19-14-17(24)5-6-20(19)26-21(22)23(28)25-7-10-27-8-3-4-9-27/h3-6,8-9,11-14,26H,7,10H2,1-2H3,(H,25,28)
InChIKeyVPIPMVMIKZKSSD-UHFFFAOYSA-N
XLogP4.50
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 54.50
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-pyrrol-1-ylethyl)-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-pyrrol-1-ylethyl)-1H-indole-2-carboxamide (CID 51353683) is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-pyrrol-1-ylethyl)-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-pyrrol-1-ylethyl)-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-pyrrol-1-ylethyl)-1H-indole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCn3cccc3)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-pyrrol-1-ylethyl)-1H-indole-2-carboxamide?
The InChIKey is VPIPMVMIKZKSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-15-11-16(2)13-18(12-15)31(29,30)22-19-14-17(24)5-6-20(19)26-21(22)23(28)25-7-10-27-8-3-4-9-27/h3-6,8-9,11-14,26H,7,10H2,1-2H3,(H,25,28).
What are the key properties of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-pyrrol-1-ylethyl)-1H-indole-2-carboxamide?
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-pyrrol-1-ylethyl)-1H-indole-2-carboxamide has a molecular weight of 455.97 g/mol, XLogP of 4.50, 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-pyrrol-1-ylethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 51353683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).