1-(benzenesulfonyl)-3-(bromomethyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]indole

C25H22BrNO4S — CID 10097907

IUPAC1-(benzenesulfonyl)-3-(bromomethyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]indole
SMILESCOc1ccc(/C=C/c2c(CBr)c3ccccc3n2S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C25H22BrNO4S/c1-30-24-15-13-18(16-25(24)31-2)12-14-23-21(17-26)20-10-6-7-11-22(20)27(23)32(28,29)19-8-4-3-5-9-19/h3-16H,17H2,1-2H3/b14-12+
InChIKeyNUVGCUYVLBXPQN-WYMLVPIESA-N
MW512.43 g/mol
LogP5.96
Rot. Bonds7

About 1-(benzenesulfonyl)-3-(bromomethyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]indole

1-(benzenesulfonyl)-3-(bromomethyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]indole (PubChem CID 10097907) has the molecular formula C25H22BrNO4S and a molecular weight of 512.43 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(bromomethyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(bromomethyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]indole
PubChem CID10097907
Molecular FormulaC25H22BrNO4S
Molecular Weight512.43 g/mol
Exact Mass511.05
IUPAC Name1-(benzenesulfonyl)-3-(bromomethyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]indole
SMILESCOc1ccc(/C=C/c2c(CBr)c3ccccc3n2S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C25H22BrNO4S/c1-30-24-15-13-18(16-25(24)31-2)12-14-23-21(17-26)20-10-6-7-11-22(20)27(23)32(28,29)19-8-4-3-5-9-19/h3-16H,17H2,1-2H3/b14-12+
InChIKeyNUVGCUYVLBXPQN-WYMLVPIESA-N
XLogP5.96
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.43
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]indole-3-carbaldehyde
CID 11504146
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 4045785
1-(benzenesulfonyl)-2,3-bis(chloromethyl)indole
CID 10428188
1-(benzenesulfonyl)-3-(methoxymethyl)indole-2-sulfonyl chloride
CID 88924851
(E)-4-[1-(benzenesulfonyl)-3-methylindol-2-yl]but-3-en-2-one
CID 10427309
1-(benzenesulfonyl)-2-[(3,4-dimethoxyphenyl)methyl]benzimidazole
CID 11589588
1-methoxy-4-[2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-2-phenylmethoxybenzene
CID 54382192
5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;phosphoric acid
CID 69301542
9-(benzenesulfonyl)-3-chloro-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole;ethane
CID 143951058
1-(benzenesulfonyl)-2-chloro-3-ethylindole
CID 14416105
5-[(Z)-2-[3-(2-bromoethoxy)-4-methoxyphenyl]ethenyl]-1,2,3-trimethoxybenzene
CID 56935715
1-(benzenesulfonyl)-2-ethenyl-3-methylindole
CID 53243035

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(bromomethyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]indole?
The IUPAC name of 1-(benzenesulfonyl)-3-(bromomethyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]indole (CID 10097907) is 1-(benzenesulfonyl)-3-(bromomethyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]indole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(bromomethyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]indole?
The canonical SMILES for 1-(benzenesulfonyl)-3-(bromomethyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]indole is COc1ccc(/C=C/c2c(CBr)c3ccccc3n2S(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of 1-(benzenesulfonyl)-3-(bromomethyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]indole?
The InChIKey is NUVGCUYVLBXPQN-WYMLVPIESA-N. The full InChI is InChI=1S/C25H22BrNO4S/c1-30-24-15-13-18(16-25(24)31-2)12-14-23-21(17-26)20-10-6-7-11-22(20)27(23)32(28,29)19-8-4-3-5-9-19/h3-16H,17H2,1-2H3/b14-12+.
What are the key properties of 1-(benzenesulfonyl)-3-(bromomethyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]indole?
1-(benzenesulfonyl)-3-(bromomethyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]indole has a molecular weight of 512.43 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(bromomethyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]indole is sourced from PubChem (CID 10097907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).