9-(benzenesulfonyl)-2-chloro-6-(3-nitrophenyl)pyrido[2,3-b]indole

C23H14ClN3O4S — CID 46186443

IUPAC9-(benzenesulfonyl)-2-chloro-6-(3-nitrophenyl)pyrido[2,3-b]indole
SMILESO=[N+]([O-])c1cccc(-c2ccc3c(c2)c2ccc(Cl)nc2n3S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C23H14ClN3O4S/c24-22-12-10-19-20-14-16(15-5-4-6-17(13-15)27(28)29)9-11-21(20)26(23(19)25-22)32(30,31)18-7-2-1-3-8-18/h1-14H
InChIKeyHKGCKIYILVJRKE-UHFFFAOYSA-N
MW463.90 g/mol
LogP5.66
Rot. Bonds4

About 9-(benzenesulfonyl)-2-chloro-6-(3-nitrophenyl)pyrido[2,3-b]indole

9-(benzenesulfonyl)-2-chloro-6-(3-nitrophenyl)pyrido[2,3-b]indole (PubChem CID 46186443) has the molecular formula C23H14ClN3O4S and a molecular weight of 463.90 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-2-chloro-6-(3-nitrophenyl)pyrido[2,3-b]indole.

Molecular Properties

Compound Name9-(benzenesulfonyl)-2-chloro-6-(3-nitrophenyl)pyrido[2,3-b]indole
PubChem CID46186443
Molecular FormulaC23H14ClN3O4S
Molecular Weight463.90 g/mol
Exact Mass463.04
IUPAC Name9-(benzenesulfonyl)-2-chloro-6-(3-nitrophenyl)pyrido[2,3-b]indole
SMILESO=[N+]([O-])c1cccc(-c2ccc3c(c2)c2ccc(Cl)nc2n3S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C23H14ClN3O4S/c24-22-12-10-19-20-14-16(15-5-4-6-17(13-15)27(28)29)9-11-21(20)26(23(19)25-22)32(30,31)18-7-2-1-3-8-18/h1-14H
InChIKeyHKGCKIYILVJRKE-UHFFFAOYSA-N
XLogP5.66
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.90
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

9-(benzenesulfonyl)-4-chloro-6-(4-methoxyphenyl)pyrido[2,3-b]indole
CID 46186693
1-(benzenesulfonyl)-2-bromo-6-chloropyrrolo[2,3-b]pyridine
CID 121228695
9-[9-(benzenesulfonyl)-6-(3,6-diphenylcarbazol-9-yl)carbazol-3-yl]-3,6-diphenylcarbazole
CID 88878835
5,6-dichloro-1-(3-nitrophenyl)sulfonyl-2-propylbenzimidazole
CID 141108033
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
1-(benzenesulfonyl)-6-chloro-4-nitropyrrolo[2,3-b]pyridine
CID 121228690
7-(benzenesulfonyl)-4-chloro-6-methyl-2-phenylpyrrolo[2,3-d]pyrimidine
CID 59128311
N-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 174378754
7-(benzenesulfonyl)-6-bromo-4-chloro-2-methylpyrrolo[2,3-d]pyrimidine
CID 155686533
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
3-nitro-N-(1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)benzenesulfonamide
CID 4304675
5-nitro-3-phenyl-1-[(4-phenylphenyl)methyl]indole
CID 159884874

Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-2-chloro-6-(3-nitrophenyl)pyrido[2,3-b]indole?
The IUPAC name of 9-(benzenesulfonyl)-2-chloro-6-(3-nitrophenyl)pyrido[2,3-b]indole (CID 46186443) is 9-(benzenesulfonyl)-2-chloro-6-(3-nitrophenyl)pyrido[2,3-b]indole.
What is the SMILES notation for 9-(benzenesulfonyl)-2-chloro-6-(3-nitrophenyl)pyrido[2,3-b]indole?
The canonical SMILES for 9-(benzenesulfonyl)-2-chloro-6-(3-nitrophenyl)pyrido[2,3-b]indole is O=[N+]([O-])c1cccc(-c2ccc3c(c2)c2ccc(Cl)nc2n3S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 9-(benzenesulfonyl)-2-chloro-6-(3-nitrophenyl)pyrido[2,3-b]indole?
The InChIKey is HKGCKIYILVJRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN3O4S/c24-22-12-10-19-20-14-16(15-5-4-6-17(13-15)27(28)29)9-11-21(20)26(23(19)25-22)32(30,31)18-7-2-1-3-8-18/h1-14H.
What are the key properties of 9-(benzenesulfonyl)-2-chloro-6-(3-nitrophenyl)pyrido[2,3-b]indole?
9-(benzenesulfonyl)-2-chloro-6-(3-nitrophenyl)pyrido[2,3-b]indole has a molecular weight of 463.90 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-2-chloro-6-(3-nitrophenyl)pyrido[2,3-b]indole is sourced from PubChem (CID 46186443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).