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

C29H20N4O5S — CID 57337942

IUPAC2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methoxyphenyl)-6-nitroquinoline
SMILESCOc1ccccc1-c1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C29H20N4O5S/c1-38-28-12-6-5-10-21(28)23-17-27(31-26-14-13-19(33(34)35)16-24(23)26)25-18-32(29-22(25)11-7-15-30-29)39(36,37)20-8-3-2-4-9-20/h2-18H,1H3
InChIKeyJUONWKVTEQECTO-UHFFFAOYSA-N
MW536.57 g/mol
LogP6.07
Rot. Bonds6

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

2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methoxyphenyl)-6-nitroquinoline (PubChem CID 57337942) has the molecular formula C29H20N4O5S and a molecular weight of 536.57 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methoxyphenyl)-6-nitroquinoline.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methoxyphenyl)-6-nitroquinoline
PubChem CID57337942
Molecular FormulaC29H20N4O5S
Molecular Weight536.57 g/mol
Exact Mass536.12
IUPAC Name2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methoxyphenyl)-6-nitroquinoline
SMILESCOc1ccccc1-c1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C29H20N4O5S/c1-38-28-12-6-5-10-21(28)23-17-27(31-26-14-13-19(33(34)35)16-24(23)26)25-18-32(29-22(25)11-7-15-30-29)39(36,37)20-8-3-2-4-9-20/h2-18H,1H3
InChIKeyJUONWKVTEQECTO-UHFFFAOYSA-N
XLogP6.07
TPSA117.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.57
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-6-methylquinolin-4-yl]phenol
CID 57337841
1-(benzenesulfonyl)-5-(2-methoxyphenyl)-3-phenylpyrrolo[2,3-b]pyridine
CID 90239025
2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-5-nitrobenzaldehyde
CID 165404809
1-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-2-oxidoisoquinolin-2-ium
CID 135027937
2-(2-methoxyphenyl)-6-nitro-4-pyrrolidin-1-ylquinazoline
CID 59213654
1-(benzenesulfonyl)-3-(cyclobutadienyl)pyrrolo[2,3-b]pyridine
CID 67156341
5-bromo-3-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine;ethane
CID 144646803
2-(4-methoxyphenyl)-6-nitro-4-phenylquinoline
CID 632059
3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-N-methyl-5-propan-2-yloxyaniline
CID 141203599
2-(2-methoxyphenyl)-1-methyl-4-nitrobenzene
CID 11550497
2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-1-oxidoquinolin-1-ium
CID 135027936
methyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-3-carboxylate
CID 15866752

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methoxyphenyl)-6-nitroquinoline?
The IUPAC name of 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methoxyphenyl)-6-nitroquinoline (CID 57337942) is 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methoxyphenyl)-6-nitroquinoline.
What is the SMILES notation for 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methoxyphenyl)-6-nitroquinoline?
The canonical SMILES for 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methoxyphenyl)-6-nitroquinoline is COc1ccccc1-c1cc(-c2cn(S(=O)(=O)c3ccccc3)c3ncccc23)nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methoxyphenyl)-6-nitroquinoline?
The InChIKey is JUONWKVTEQECTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N4O5S/c1-38-28-12-6-5-10-21(28)23-17-27(31-26-14-13-19(33(34)35)16-24(23)26)25-18-32(29-22(25)11-7-15-30-29)39(36,37)20-8-3-2-4-9-20/h2-18H,1H3.
What are the key properties of 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methoxyphenyl)-6-nitroquinoline?
2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methoxyphenyl)-6-nitroquinoline has a molecular weight of 536.57 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methoxyphenyl)-6-nitroquinoline is sourced from PubChem (CID 57337942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).