1-[2-(3-bromoanilino)ethyl]indole-6-carbonitrile

C17H14BrN3 — CID 107916920

IUPAC1-[2-(3-bromoanilino)ethyl]indole-6-carbonitrile
SMILESN#Cc1ccc2ccn(CCNc3cccc(Br)c3)c2c1
InChIInChI=1S/C17H14BrN3/c18-15-2-1-3-16(11-15)20-7-9-21-8-6-14-5-4-13(12-19)10-17(14)21/h1-6,8,10-11,20H,7,9H2
InChIKeyBBLHPPHXXGHJSX-UHFFFAOYSA-N
MW340.22 g/mol
LogP4.39
Rot. Bonds4

About 1-[2-(3-bromoanilino)ethyl]indole-6-carbonitrile

1-[2-(3-bromoanilino)ethyl]indole-6-carbonitrile (PubChem CID 107916920) has the molecular formula C17H14BrN3 and a molecular weight of 340.22 g/mol. Its IUPAC name is 1-[2-(3-bromoanilino)ethyl]indole-6-carbonitrile.

Molecular Properties

Compound Name1-[2-(3-bromoanilino)ethyl]indole-6-carbonitrile
PubChem CID107916920
Molecular FormulaC17H14BrN3
Molecular Weight340.22 g/mol
Exact Mass339.04
IUPAC Name1-[2-(3-bromoanilino)ethyl]indole-6-carbonitrile
SMILESN#Cc1ccc2ccn(CCNc3cccc(Br)c3)c2c1
InChIInChI=1S/C17H14BrN3/c18-15-2-1-3-16(11-15)20-7-9-21-8-6-14-5-4-13(12-19)10-17(14)21/h1-6,8,10-11,20H,7,9H2
InChIKeyBBLHPPHXXGHJSX-UHFFFAOYSA-N
XLogP4.39
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-anilinoethyl)indole-5-carbonitrile
CID 107920038
3-bromo-N-[2-(5-methylindol-1-yl)ethyl]aniline
CID 63556023
N-[3-(6-bromoindol-1-yl)propyl]aniline
CID 63506154
1-(3-hydroxypropyl)indole-6-carbonitrile
CID 15490884
1-[2-(1-thiophen-2-ylethylamino)ethyl]indole-6-carbonitrile
CID 107916964
1-prop-2-enylindole-6-carbonitrile
CID 107917180
cobalt;1-ethylindole-6-carbonitrile
CID 58657427
1-[(3-fluorophenyl)methyl]indole-6-carbonitrile
CID 91690035
3-[2-(2-oxo-1-pyridinyl)ethylamino]benzonitrile
CID 82897372
1-pent-4-enylindole-6-carbonitrile
CID 107917054
1-[2-(heptan-2-ylamino)ethyl]indole-6-carbonitrile
CID 107916926
1-[2-[(2-methylcyclohexyl)amino]ethyl]indole-6-carbonitrile
CID 107916927

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromoanilino)ethyl]indole-6-carbonitrile?
The IUPAC name of 1-[2-(3-bromoanilino)ethyl]indole-6-carbonitrile (CID 107916920) is 1-[2-(3-bromoanilino)ethyl]indole-6-carbonitrile.
What is the SMILES notation for 1-[2-(3-bromoanilino)ethyl]indole-6-carbonitrile?
The canonical SMILES for 1-[2-(3-bromoanilino)ethyl]indole-6-carbonitrile is N#Cc1ccc2ccn(CCNc3cccc(Br)c3)c2c1.
What is the InChIKey of 1-[2-(3-bromoanilino)ethyl]indole-6-carbonitrile?
The InChIKey is BBLHPPHXXGHJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3/c18-15-2-1-3-16(11-15)20-7-9-21-8-6-14-5-4-13(12-19)10-17(14)21/h1-6,8,10-11,20H,7,9H2.
What are the key properties of 1-[2-(3-bromoanilino)ethyl]indole-6-carbonitrile?
1-[2-(3-bromoanilino)ethyl]indole-6-carbonitrile has a molecular weight of 340.22 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromoanilino)ethyl]indole-6-carbonitrile is sourced from PubChem (CID 107916920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).