3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-methylquinolin-4-yl]phenol

C29H21N3O3S — CID 57337841

IUPAC3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-methylquinolin-4-yl]phenol
SMILESCc1ccc2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncccc34)cc(-c3cccc(O)c3)c2c1
InChIInChI=1S/C29H21N3O3S/c1-19-12-13-27-25(15-19)24(20-7-5-8-21(33)16-20)17-28(31-27)26-18-32(29-23(26)11-6-14-30-29)36(34,35)22-9-3-2-4-10-22/h2-18,33H,1H3
InChIKeyQKFHNPPNEVPASL-UHFFFAOYSA-N
MW491.57 g/mol
LogP6.17
Rot. Bonds4

About 3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-methylquinolin-4-yl]phenol

3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-methylquinolin-4-yl]phenol (PubChem CID 57337841) has the molecular formula C29H21N3O3S and a molecular weight of 491.57 g/mol. Its IUPAC name is 3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-methylquinolin-4-yl]phenol.

Molecular Properties

Compound Name3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-methylquinolin-4-yl]phenol
PubChem CID57337841
Molecular FormulaC29H21N3O3S
Molecular Weight491.57 g/mol
Exact Mass491.13
IUPAC Name3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-methylquinolin-4-yl]phenol
SMILESCc1ccc2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncccc34)cc(-c3cccc(O)c3)c2c1
InChIInChI=1S/C29H21N3O3S/c1-19-12-13-27-25(15-19)24(20-7-5-8-21(33)16-20)17-28(31-27)26-18-32(29-23(26)11-6-14-30-29)36(34,35)22-9-3-2-4-10-22/h2-18,33H,1H3
InChIKeyQKFHNPPNEVPASL-UHFFFAOYSA-N
XLogP6.17
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4-phenylphenyl)-6-(trifluoromethyl)quinoline
CID 57337843
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
3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid
CID 58896785
1-(4-methylphenyl)sulfonyl-3-pyridin-2-ylindole
CID 11244980
6-methyl-2-naphthalen-1-yl-4-phenylquinoline
CID 154716813
3-[2-(2-cyclohexylethynyl)pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 162411035
(7R)-7-[3-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazol-2-yl]phenyl]pyrrolo[1,2-a]imidazol-7-ol
CID 170541393
N,N-dimethyl-4-[2-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]ethynyl]aniline
CID 162411036
4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-piperidin-1-ylpyridine-2-carbonitrile
CID 66888894
N-[[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]methyl]-4-chloroaniline
CID 141161136
1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-oxidoisoquinolin-2-ium
CID 135027937

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-methylquinolin-4-yl]phenol?
The IUPAC name of 3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-methylquinolin-4-yl]phenol (CID 57337841) is 3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-methylquinolin-4-yl]phenol.
What is the SMILES notation for 3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-methylquinolin-4-yl]phenol?
The canonical SMILES for 3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-methylquinolin-4-yl]phenol is Cc1ccc2nc(-c3cn(S(=O)(=O)c4ccccc4)c4ncccc34)cc(-c3cccc(O)c3)c2c1.
What is the InChIKey of 3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-methylquinolin-4-yl]phenol?
The InChIKey is QKFHNPPNEVPASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N3O3S/c1-19-12-13-27-25(15-19)24(20-7-5-8-21(33)16-20)17-28(31-27)26-18-32(29-23(26)11-6-14-30-29)36(34,35)22-9-3-2-4-10-22/h2-18,33H,1H3.
What are the key properties of 3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-methylquinolin-4-yl]phenol?
3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-methylquinolin-4-yl]phenol has a molecular weight of 491.57 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-methylquinolin-4-yl]phenol is sourced from PubChem (CID 57337841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).