2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4-phenylphenyl)-6-(trifluoromethyl)quinoline

C35H22F3N3O2S — CID 57337843

IUPAC2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4-phenylphenyl)-6-(trifluoromethyl)quinoline
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cc(-c3ccc(-c4ccccc4)cc3)c3cc(C(F)(F)F)ccc3n2)c2cccnc21
InChIInChI=1S/C35H22F3N3O2S/c36-35(37,38)26-17-18-32-30(20-26)29(25-15-13-24(14-16-25)23-8-3-1-4-9-23)21-33(40-32)31-22-41(34-28(31)12-7-19-39-34)44(42,43)27-10-5-2-6-11-27/h1-22H
InChIKeyKLFRGDXXFDVQEG-UHFFFAOYSA-N
MW605.64 g/mol
LogP8.84
Rot. Bonds5

About 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4-phenylphenyl)-6-(trifluoromethyl)quinoline

2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4-phenylphenyl)-6-(trifluoromethyl)quinoline (PubChem CID 57337843) has the molecular formula C35H22F3N3O2S and a molecular weight of 605.64 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4-phenylphenyl)-6-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4-phenylphenyl)-6-(trifluoromethyl)quinoline
PubChem CID57337843
Molecular FormulaC35H22F3N3O2S
Molecular Weight605.64 g/mol
Exact Mass605.14
IUPAC Name2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4-phenylphenyl)-6-(trifluoromethyl)quinoline
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cc(-c3ccc(-c4ccccc4)cc3)c3cc(C(F)(F)F)ccc3n2)c2cccnc21
InChIInChI=1S/C35H22F3N3O2S/c36-35(37,38)26-17-18-32-30(20-26)29(25-15-13-24(14-16-25)23-8-3-1-4-9-23)21-33(40-32)31-22-41(34-28(31)12-7-19-39-34)44(42,43)27-10-5-2-6-11-27/h1-22H
InChIKeyKLFRGDXXFDVQEG-UHFFFAOYSA-N
XLogP8.84
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.64
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-methylquinolin-4-yl]phenol
CID 57337841
2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methoxyphenyl)-6-nitroquinoline
CID 57337942
1-(benzenesulfonyl)-3-(cyclobutadienyl)pyrrolo[2,3-b]pyridine
CID 67156341
4-phenyl-2,6-bis(trifluoromethyl)quinoline
CID 135018944
N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-4-chloroaniline
CID 141161136
4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-piperidin-1-ylpyridine-2-carbonitrile
CID 66888894
1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-oxidoisoquinolin-2-ium
CID 135027937
2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidoquinolin-1-ium
CID 135027936
1-(benzenesulfonyl)-5-(2-phenoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-b]pyridine
CID 140510968
5-[5-fluoro-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-4-methyl-2-phenyl-1,3-thiazole;4-methyl-5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonyl-2-phenyl-1,3-thiazole;4-methyl-5-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonyl-2-phenyl-1,3-thiazole
CID 158837442
1-(benzenesulfonyl)-3-(furan-3-yl)-5-pyridin-2-ylpyrrolo[2,3-b]pyridine
CID 59812133
2-nitro-4-phenyl-6-(trifluoromethyl)quinoline
CID 54105073

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4-phenylphenyl)-6-(trifluoromethyl)quinoline?
The IUPAC name of 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4-phenylphenyl)-6-(trifluoromethyl)quinoline (CID 57337843) is 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4-phenylphenyl)-6-(trifluoromethyl)quinoline.
What is the SMILES notation for 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4-phenylphenyl)-6-(trifluoromethyl)quinoline?
The canonical SMILES for 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4-phenylphenyl)-6-(trifluoromethyl)quinoline is O=S(=O)(c1ccccc1)n1cc(-c2cc(-c3ccc(-c4ccccc4)cc3)c3cc(C(F)(F)F)ccc3n2)c2cccnc21.
What is the InChIKey of 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4-phenylphenyl)-6-(trifluoromethyl)quinoline?
The InChIKey is KLFRGDXXFDVQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22F3N3O2S/c36-35(37,38)26-17-18-32-30(20-26)29(25-15-13-24(14-16-25)23-8-3-1-4-9-23)21-33(40-32)31-22-41(34-28(31)12-7-19-39-34)44(42,43)27-10-5-2-6-11-27/h1-22H.
What are the key properties of 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4-phenylphenyl)-6-(trifluoromethyl)quinoline?
2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4-phenylphenyl)-6-(trifluoromethyl)quinoline has a molecular weight of 605.64 g/mol, XLogP of 8.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4-phenylphenyl)-6-(trifluoromethyl)quinoline is sourced from PubChem (CID 57337843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).