2-[1-(2-bromophenyl)sulfonyl-4,6,7-trichloroindol-3-yl]-N,N-dimethylethanamine

C18H16BrCl3N2O2S — CID 69362890

IUPAC2-[1-(2-bromophenyl)sulfonyl-4,6,7-trichloroindol-3-yl]-N,N-dimethylethanamine
SMILESCN(C)CCc1cn(S(=O)(=O)c2ccccc2Br)c2c(Cl)c(Cl)cc(Cl)c12
InChIInChI=1S/C18H16BrCl3N2O2S/c1-23(2)8-7-11-10-24(18-16(11)13(20)9-14(21)17(18)22)27(25,26)15-6-4-3-5-12(15)19/h3-6,9-10H,7-8H2,1-2H3
InChIKeyQNIZWAXRLOHVNI-UHFFFAOYSA-N
MW510.67 g/mol
LogP5.71
Rot. Bonds5

About 2-[1-(2-bromophenyl)sulfonyl-4,6,7-trichloroindol-3-yl]-N,N-dimethylethanamine

2-[1-(2-bromophenyl)sulfonyl-4,6,7-trichloroindol-3-yl]-N,N-dimethylethanamine (PubChem CID 69362890) has the molecular formula C18H16BrCl3N2O2S and a molecular weight of 510.67 g/mol. Its IUPAC name is 2-[1-(2-bromophenyl)sulfonyl-4,6,7-trichloroindol-3-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[1-(2-bromophenyl)sulfonyl-4,6,7-trichloroindol-3-yl]-N,N-dimethylethanamine
PubChem CID69362890
Molecular FormulaC18H16BrCl3N2O2S
Molecular Weight510.67 g/mol
Exact Mass507.92
IUPAC Name2-[1-(2-bromophenyl)sulfonyl-4,6,7-trichloroindol-3-yl]-N,N-dimethylethanamine
SMILESCN(C)CCc1cn(S(=O)(=O)c2ccccc2Br)c2c(Cl)c(Cl)cc(Cl)c12
InChIInChI=1S/C18H16BrCl3N2O2S/c1-23(2)8-7-11-10-24(18-16(11)13(20)9-14(21)17(18)22)27(25,26)15-6-4-3-5-12(15)19/h3-6,9-10H,7-8H2,1-2H3
InChIKeyQNIZWAXRLOHVNI-UHFFFAOYSA-N
XLogP5.71
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[5,7-dibromo-1-(2-bromophenyl)sulfonylindol-3-yl]oxy-N,N-dimethylethanamine
CID 10483353
2-[1-(2-bromo-4-methylphenyl)sulfonyl-5,7-difluoroindol-3-yl]-N,N-dimethylethanamine
CID 69361965
2-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 69371931
2-[1-(2-bromophenyl)sulfonyl-5,7-dichloro-2-phenylindol-3-yl]oxy-N,N-dimethylethanamine
CID 68690574
1-(2-bromophenyl)sulfonyl-3-(chloromethyl)-5-nitroindole
CID 66852734
4-[3-[2-(dimethylamino)ethyl]indol-1-yl]sulfonylaniline
CID 23757270
2-bromo-N-[(2R)-4-(dimethylamino)butan-2-yl]benzenesulfonamide
CID 94227411
1-(benzenesulfonyl)-3-bromo-6,7-dichloroindole
CID 170427261
tert-butyl N-[2-[1-(2-bromophenyl)sulfonylindol-3-yl]ethyl]carbamate
CID 23657541
2-[1-(2-bromophenyl)sulfonyl-5-methoxy-2-methylindol-3-yl]oxy-N,N-dimethylethanamine
CID 68692673
N-[2-(2-bromophenyl)ethyl]-N-methylpropan-2-amine
CID 117044248
N-(2-aminoethyl)-2-bromo-N-methylbenzenesulfonamide
CID 62688610

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromophenyl)sulfonyl-4,6,7-trichloroindol-3-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[1-(2-bromophenyl)sulfonyl-4,6,7-trichloroindol-3-yl]-N,N-dimethylethanamine (CID 69362890) is 2-[1-(2-bromophenyl)sulfonyl-4,6,7-trichloroindol-3-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[1-(2-bromophenyl)sulfonyl-4,6,7-trichloroindol-3-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[1-(2-bromophenyl)sulfonyl-4,6,7-trichloroindol-3-yl]-N,N-dimethylethanamine is CN(C)CCc1cn(S(=O)(=O)c2ccccc2Br)c2c(Cl)c(Cl)cc(Cl)c12.
What is the InChIKey of 2-[1-(2-bromophenyl)sulfonyl-4,6,7-trichloroindol-3-yl]-N,N-dimethylethanamine?
The InChIKey is QNIZWAXRLOHVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrCl3N2O2S/c1-23(2)8-7-11-10-24(18-16(11)13(20)9-14(21)17(18)22)27(25,26)15-6-4-3-5-12(15)19/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 2-[1-(2-bromophenyl)sulfonyl-4,6,7-trichloroindol-3-yl]-N,N-dimethylethanamine?
2-[1-(2-bromophenyl)sulfonyl-4,6,7-trichloroindol-3-yl]-N,N-dimethylethanamine has a molecular weight of 510.67 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromophenyl)sulfonyl-4,6,7-trichloroindol-3-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 69362890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).