5-bromo-1-[(2,4-dichlorophenyl)methyl]indole-3-carbonitrile

C16H9BrCl2N2 — CID 988489

IUPAC5-bromo-1-[(2,4-dichlorophenyl)methyl]indole-3-carbonitrile
SMILESN#Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccc(Br)cc12
InChIInChI=1S/C16H9BrCl2N2/c17-12-2-4-16-14(5-12)11(7-20)9-21(16)8-10-1-3-13(18)6-15(10)19/h1-6,9H,8H2
InChIKeyLZMWDEVDZBPZNL-UHFFFAOYSA-N
MW380.07 g/mol
LogP5.63
Rot. Bonds2

About 5-bromo-1-[(2,4-dichlorophenyl)methyl]indole-3-carbonitrile

5-bromo-1-[(2,4-dichlorophenyl)methyl]indole-3-carbonitrile (PubChem CID 988489) has the molecular formula C16H9BrCl2N2 and a molecular weight of 380.07 g/mol. Its IUPAC name is 5-bromo-1-[(2,4-dichlorophenyl)methyl]indole-3-carbonitrile.

Molecular Properties

Compound Name5-bromo-1-[(2,4-dichlorophenyl)methyl]indole-3-carbonitrile
PubChem CID988489
Molecular FormulaC16H9BrCl2N2
Molecular Weight380.07 g/mol
Exact Mass377.93
IUPAC Name5-bromo-1-[(2,4-dichlorophenyl)methyl]indole-3-carbonitrile
SMILESN#Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccc(Br)cc12
InChIInChI=1S/C16H9BrCl2N2/c17-12-2-4-16-14(5-12)11(7-20)9-21(16)8-10-1-3-13(18)6-15(10)19/h1-6,9H,8H2
InChIKeyLZMWDEVDZBPZNL-UHFFFAOYSA-N
XLogP5.63
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.07
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-1-[(3,4-dichlorophenyl)methyl]indole-3-carbonitrile
CID 4543496
1-[(4-bromophenyl)methyl]-5-nitroindole-3-carbonitrile
CID 172808477
(5Z)-5-[[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126154621
5-bromo-1-[(4-chlorophenyl)methyl]-3-iodoindole
CID 102364490
(5Z)-5-[[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
CID 126145784
2-(2-chlorophenyl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 4038734
5-chloro-1-[(2-chloro-4-fluorophenyl)methyl]-3-methylindole
CID 142538843
3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 3304288
2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enethioamide
CID 2982472
1-[(2-chloro-4-cyanophenyl)methyl]indole-4-carbonitrile
CID 107918981
1-[(2-methylphenyl)methyl]indole-3-carbonitrile
CID 82086172
2-[(5Z)-5-[[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 126143277

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(2,4-dichlorophenyl)methyl]indole-3-carbonitrile?
The IUPAC name of 5-bromo-1-[(2,4-dichlorophenyl)methyl]indole-3-carbonitrile (CID 988489) is 5-bromo-1-[(2,4-dichlorophenyl)methyl]indole-3-carbonitrile.
What is the SMILES notation for 5-bromo-1-[(2,4-dichlorophenyl)methyl]indole-3-carbonitrile?
The canonical SMILES for 5-bromo-1-[(2,4-dichlorophenyl)methyl]indole-3-carbonitrile is N#Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccc(Br)cc12.
What is the InChIKey of 5-bromo-1-[(2,4-dichlorophenyl)methyl]indole-3-carbonitrile?
The InChIKey is LZMWDEVDZBPZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrCl2N2/c17-12-2-4-16-14(5-12)11(7-20)9-21(16)8-10-1-3-13(18)6-15(10)19/h1-6,9H,8H2.
What are the key properties of 5-bromo-1-[(2,4-dichlorophenyl)methyl]indole-3-carbonitrile?
5-bromo-1-[(2,4-dichlorophenyl)methyl]indole-3-carbonitrile has a molecular weight of 380.07 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2,4-dichlorophenyl)methyl]indole-3-carbonitrile is sourced from PubChem (CID 988489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).