2-[2-(7-bromo-1H-indol-3-yl)-3-oxo-1H-indol-2-yl]acetonitrile

C18H12BrN3O — CID 132819567

IUPAC2-[2-(7-bromo-1H-indol-3-yl)-3-oxo-1H-indol-2-yl]acetonitrile
SMILESN#CCC1(c2c[nH]c3c(Br)cccc23)Nc2ccccc2C1=O
InChIInChI=1S/C18H12BrN3O/c19-14-6-3-5-11-13(10-21-16(11)14)18(8-9-20)17(23)12-4-1-2-7-15(12)22-18/h1-7,10,21-22H,8H2
InChIKeyDHAAEZHMPWHKHX-UHFFFAOYSA-N
MW366.22 g/mol
LogP4.35
Rot. Bonds2

About 2-[2-(7-bromo-1H-indol-3-yl)-3-oxo-1H-indol-2-yl]acetonitrile

2-[2-(7-bromo-1H-indol-3-yl)-3-oxo-1H-indol-2-yl]acetonitrile (PubChem CID 132819567) has the molecular formula C18H12BrN3O and a molecular weight of 366.22 g/mol. Its IUPAC name is 2-[2-(7-bromo-1H-indol-3-yl)-3-oxo-1H-indol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(7-bromo-1H-indol-3-yl)-3-oxo-1H-indol-2-yl]acetonitrile
PubChem CID132819567
Molecular FormulaC18H12BrN3O
Molecular Weight366.22 g/mol
Exact Mass365.02
IUPAC Name2-[2-(7-bromo-1H-indol-3-yl)-3-oxo-1H-indol-2-yl]acetonitrile
SMILESN#CCC1(c2c[nH]c3c(Br)cccc23)Nc2ccccc2C1=O
InChIInChI=1S/C18H12BrN3O/c19-14-6-3-5-11-13(10-21-16(11)14)18(8-9-20)17(23)12-4-1-2-7-15(12)22-18/h1-7,10,21-22H,8H2
InChIKeyDHAAEZHMPWHKHX-UHFFFAOYSA-N
XLogP4.35
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.22
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2S)-2-(2-bromophenyl)-3-oxo-1H-indol-2-yl]acetaldehyde
CID 71608158
(2S)-2-(2-bromophenyl)-2-prop-2-enyl-1H-indol-3-one
CID 101241045
3-(7-bromo-1H-indol-3-yl)propanenitrile
CID 76846698
[1-(7-bromo-1H-indol-3-yl)cyclopropyl]methanamine
CID 82501566
2-(7-nitro-1H-indol-3-yl)-2-phenyl-1H-indol-3-one
CID 146171522
2-(2-bromophenyl)-2-phenyl-1H-indol-3-one
CID 10959434
2-[(2-bromophenyl)methyl]-2-methyl-1H-indol-3-one
CID 172635518
8-bromo-3-methyl-1H-quinolin-4-one;ethane
CID 144929790
7-bromo-3-tert-butyl-1H-indole
CID 106985255
2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetonitrile
CID 11658413
1-(7-bromo-1H-indol-3-yl)-2-chloroethanone
CID 28806672
8-bromo-4-oxo-1H-quinoline-3-carboxamide
CID 151043662

Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-bromo-1H-indol-3-yl)-3-oxo-1H-indol-2-yl]acetonitrile?
The IUPAC name of 2-[2-(7-bromo-1H-indol-3-yl)-3-oxo-1H-indol-2-yl]acetonitrile (CID 132819567) is 2-[2-(7-bromo-1H-indol-3-yl)-3-oxo-1H-indol-2-yl]acetonitrile.
What is the SMILES notation for 2-[2-(7-bromo-1H-indol-3-yl)-3-oxo-1H-indol-2-yl]acetonitrile?
The canonical SMILES for 2-[2-(7-bromo-1H-indol-3-yl)-3-oxo-1H-indol-2-yl]acetonitrile is N#CCC1(c2c[nH]c3c(Br)cccc23)Nc2ccccc2C1=O.
What is the InChIKey of 2-[2-(7-bromo-1H-indol-3-yl)-3-oxo-1H-indol-2-yl]acetonitrile?
The InChIKey is DHAAEZHMPWHKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3O/c19-14-6-3-5-11-13(10-21-16(11)14)18(8-9-20)17(23)12-4-1-2-7-15(12)22-18/h1-7,10,21-22H,8H2.
What are the key properties of 2-[2-(7-bromo-1H-indol-3-yl)-3-oxo-1H-indol-2-yl]acetonitrile?
2-[2-(7-bromo-1H-indol-3-yl)-3-oxo-1H-indol-2-yl]acetonitrile has a molecular weight of 366.22 g/mol, XLogP of 4.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-bromo-1H-indol-3-yl)-3-oxo-1H-indol-2-yl]acetonitrile is sourced from PubChem (CID 132819567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).