9-(benzenesulfonyl)-6-bromo-3-chloropyrido[2,3-b]indole;9-(benzenesulfonyl)-3-chloro-6-(2-phenylethynyl)pyrido[2,3-b]indole;ethynylbenzene

C50H31BrCl2N4O4S2 — CID 158447184

IUPAC9-(benzenesulfonyl)-6-bromo-3-chloropyrido[2,3-b]indole;9-(benzenesulfonyl)-3-chloro-6-(2-phenylethynyl)pyrido[2,3-b]indole;ethynylbenzene
SMILESC#Cc1ccccc1.O=S(=O)(c1ccccc1)n1c2ccc(Br)cc2c2cc(Cl)cnc21.O=S(=O)(c1ccccc1)n1c2ccc(C#Cc3ccccc3)cc2c2cc(Cl)cnc21
InChIInChI=1S/C25H15ClN2O2S.C17H10BrClN2O2S.C8H6/c26-20-16-23-22-15-19(12-11-18-7-3-1-4-8-18)13-14-24(22)28(25(23)27-17-20)31(29,30)21-9-5-2-6-10-21;18-11-6-7-16-14(8-11)15-9-12(19)10-20-17(15)21(16)24(22,23)13-4-2-1-3-5-13;1-2-8-6-4-3-5-7-8/h1-10,13-17H;1-10H;1,3-7H
InChIKeyHDNMIHXVQWXCPK-UHFFFAOYSA-N
MW966.77 g/mol
LogP11.99
Rot. Bonds4

About 9-(benzenesulfonyl)-6-bromo-3-chloropyrido[2,3-b]indole;9-(benzenesulfonyl)-3-chloro-6-(2-phenylethynyl)pyrido[2,3-b]indole;ethynylbenzene

9-(benzenesulfonyl)-6-bromo-3-chloropyrido[2,3-b]indole;9-(benzenesulfonyl)-3-chloro-6-(2-phenylethynyl)pyrido[2,3-b]indole;ethynylbenzene (PubChem CID 158447184) has the molecular formula C50H31BrCl2N4O4S2 and a molecular weight of 966.77 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-6-bromo-3-chloropyrido[2,3-b]indole;9-(benzenesulfonyl)-3-chloro-6-(2-phenylethynyl)pyrido[2,3-b]indole;ethynylbenzene.

Molecular Properties

Compound Name9-(benzenesulfonyl)-6-bromo-3-chloropyrido[2,3-b]indole;9-(benzenesulfonyl)-3-chloro-6-(2-phenylethynyl)pyrido[2,3-b]indole;ethynylbenzene
PubChem CID158447184
Molecular FormulaC50H31BrCl2N4O4S2
Molecular Weight966.77 g/mol
Exact Mass964.03
IUPAC Name9-(benzenesulfonyl)-6-bromo-3-chloropyrido[2,3-b]indole;9-(benzenesulfonyl)-3-chloro-6-(2-phenylethynyl)pyrido[2,3-b]indole;ethynylbenzene
SMILESC#Cc1ccccc1.O=S(=O)(c1ccccc1)n1c2ccc(Br)cc2c2cc(Cl)cnc21.O=S(=O)(c1ccccc1)n1c2ccc(C#Cc3ccccc3)cc2c2cc(Cl)cnc21
InChIInChI=1S/C25H15ClN2O2S.C17H10BrClN2O2S.C8H6/c26-20-16-23-22-15-19(12-11-18-7-3-1-4-8-18)13-14-24(22)28(25(23)27-17-20)31(29,30)21-9-5-2-6-10-21;18-11-6-7-16-14(8-11)15-9-12(19)10-20-17(15)21(16)24(22,23)13-4-2-1-3-5-13;1-2-8-6-4-3-5-7-8/h1-10,13-17H;1-10H;1,3-7H
InChIKeyHDNMIHXVQWXCPK-UHFFFAOYSA-N
XLogP11.99
TPSA103.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.77
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 9-(benzenesulfonyl)-6-bromo-3-chloropyrido[2,3-b]indole;9-(benzenesulfonyl)-3-chloro-6-(2-phenylethynyl)pyrido[2,3-b]indole;ethynylbenzene with MolForge

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Related Compounds

9-(Benzenesulfonyl)-6-bromo-4-chloropyrido[2,3-b]indole
CID 44185533
9-benzenesulfonyl-3-chloro-6-(2-phenylethynyl)-9H-pyrido[2,3-b]indole
CID 46183926
9-benzenesulfonyl-6-bromo-3-chloro-9H-pyrido[2,3-b]indole
CID 46186439
9-(benzenesulfonyl)-3-chloro-6-[(E)-2-phenylethenyl]pyrido[2,3-b]indole
CID 46186441
9-(benzenesulfonyl)-4-chloro-6-[(E)-2-phenylethenyl]pyrido[2,3-b]indole
CID 46186694
9-(benzenesulfonyl)-3-chloro-6-(2'-phenylethyl)-9H-pyrido[2,3-b]indole
CID 46183928
9-(Benzenesulfonyl)-4-chloro-6-[2-(cyclohexen-1-yl)ethynyl]pyrido[2,3-b]indole
CID 66765908
9-(Benzenesulfonyl)-3-chloro-6-pent-1-ynylpyrido[2,3-b]indole
CID 66766037
9-(Benzenesulfonyl)-4-chloro-6-(2-phenylethenyl)pyrido[2,3-b]indole
CID 66766092
9-(Benzenesulfonyl)-4-chloro-6-(1-phenylethenyl)pyrido[2,3-b]indole
CID 66766093
9-(Benzenesulfonyl)-3-chloro-6-(2-phenylethenyl)pyrido[2,3-b]indole
CID 66766096
9-(Benzenesulfonyl)-3-chloro-6-(1-phenylethenyl)pyrido[2,3-b]indole
CID 66766097

Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-6-bromo-3-chloropyrido[2,3-b]indole;9-(benzenesulfonyl)-3-chloro-6-(2-phenylethynyl)pyrido[2,3-b]indole;ethynylbenzene?
The IUPAC name of 9-(benzenesulfonyl)-6-bromo-3-chloropyrido[2,3-b]indole;9-(benzenesulfonyl)-3-chloro-6-(2-phenylethynyl)pyrido[2,3-b]indole;ethynylbenzene (CID 158447184) is 9-(benzenesulfonyl)-6-bromo-3-chloropyrido[2,3-b]indole;9-(benzenesulfonyl)-3-chloro-6-(2-phenylethynyl)pyrido[2,3-b]indole;ethynylbenzene.
What is the SMILES notation for 9-(benzenesulfonyl)-6-bromo-3-chloropyrido[2,3-b]indole;9-(benzenesulfonyl)-3-chloro-6-(2-phenylethynyl)pyrido[2,3-b]indole;ethynylbenzene?
The canonical SMILES for 9-(benzenesulfonyl)-6-bromo-3-chloropyrido[2,3-b]indole;9-(benzenesulfonyl)-3-chloro-6-(2-phenylethynyl)pyrido[2,3-b]indole;ethynylbenzene is C#Cc1ccccc1.O=S(=O)(c1ccccc1)n1c2ccc(Br)cc2c2cc(Cl)cnc21.O=S(=O)(c1ccccc1)n1c2ccc(C#Cc3ccccc3)cc2c2cc(Cl)cnc21.
What is the InChIKey of 9-(benzenesulfonyl)-6-bromo-3-chloropyrido[2,3-b]indole;9-(benzenesulfonyl)-3-chloro-6-(2-phenylethynyl)pyrido[2,3-b]indole;ethynylbenzene?
The InChIKey is HDNMIHXVQWXCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClN2O2S.C17H10BrClN2O2S.C8H6/c26-20-16-23-22-15-19(12-11-18-7-3-1-4-8-18)13-14-24(22)28(25(23)27-17-20)31(29,30)21-9-5-2-6-10-21;18-11-6-7-16-14(8-11)15-9-12(19)10-20-17(15)21(16)24(22,23)13-4-2-1-3-5-13;1-2-8-6-4-3-5-7-8/h1-10,13-17H;1-10H;1,3-7H.
What are the key properties of 9-(benzenesulfonyl)-6-bromo-3-chloropyrido[2,3-b]indole;9-(benzenesulfonyl)-3-chloro-6-(2-phenylethynyl)pyrido[2,3-b]indole;ethynylbenzene?
9-(benzenesulfonyl)-6-bromo-3-chloropyrido[2,3-b]indole;9-(benzenesulfonyl)-3-chloro-6-(2-phenylethynyl)pyrido[2,3-b]indole;ethynylbenzene has a molecular weight of 966.77 g/mol, XLogP of 11.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-6-bromo-3-chloropyrido[2,3-b]indole;9-(benzenesulfonyl)-3-chloro-6-(2-phenylethynyl)pyrido[2,3-b]indole;ethynylbenzene is sourced from PubChem (CID 158447184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).