3-bromo-1-[(3-cyanophenyl)methyl]indole-5-carbonitrile

C17H10BrN3 — CID 137375968

IUPAC3-bromo-1-[(3-cyanophenyl)methyl]indole-5-carbonitrile
SMILESN#Cc1cccc(Cn2cc(Br)c3cc(C#N)ccc32)c1
InChIInChI=1S/C17H10BrN3/c18-16-11-21(10-14-3-1-2-12(6-14)8-19)17-5-4-13(9-20)7-15(16)17/h1-7,11H,10H2
InChIKeyCENVRRUSNFDPCW-UHFFFAOYSA-N
MW336.19 g/mol
LogP4.20
Rot. Bonds2

About 3-bromo-1-[(3-cyanophenyl)methyl]indole-5-carbonitrile

3-bromo-1-[(3-cyanophenyl)methyl]indole-5-carbonitrile (PubChem CID 137375968) has the molecular formula C17H10BrN3 and a molecular weight of 336.19 g/mol. Its IUPAC name is 3-bromo-1-[(3-cyanophenyl)methyl]indole-5-carbonitrile.

Molecular Properties

Compound Name3-bromo-1-[(3-cyanophenyl)methyl]indole-5-carbonitrile
PubChem CID137375968
Molecular FormulaC17H10BrN3
Molecular Weight336.19 g/mol
Exact Mass335.01
IUPAC Name3-bromo-1-[(3-cyanophenyl)methyl]indole-5-carbonitrile
SMILESN#Cc1cccc(Cn2cc(Br)c3cc(C#N)ccc32)c1
InChIInChI=1S/C17H10BrN3/c18-16-11-21(10-14-3-1-2-12(6-14)8-19)17-5-4-13(9-20)7-15(16)17/h1-7,11H,10H2
InChIKeyCENVRRUSNFDPCW-UHFFFAOYSA-N
XLogP4.20
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(3-cyanophenyl)methyl]indole-5-carbonitrile?
The IUPAC name of 3-bromo-1-[(3-cyanophenyl)methyl]indole-5-carbonitrile (CID 137375968) is 3-bromo-1-[(3-cyanophenyl)methyl]indole-5-carbonitrile.
What is the SMILES notation for 3-bromo-1-[(3-cyanophenyl)methyl]indole-5-carbonitrile?
The canonical SMILES for 3-bromo-1-[(3-cyanophenyl)methyl]indole-5-carbonitrile is N#Cc1cccc(Cn2cc(Br)c3cc(C#N)ccc32)c1.
What is the InChIKey of 3-bromo-1-[(3-cyanophenyl)methyl]indole-5-carbonitrile?
The InChIKey is CENVRRUSNFDPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrN3/c18-16-11-21(10-14-3-1-2-12(6-14)8-19)17-5-4-13(9-20)7-15(16)17/h1-7,11H,10H2.
What are the key properties of 3-bromo-1-[(3-cyanophenyl)methyl]indole-5-carbonitrile?
3-bromo-1-[(3-cyanophenyl)methyl]indole-5-carbonitrile has a molecular weight of 336.19 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(3-cyanophenyl)methyl]indole-5-carbonitrile is sourced from PubChem (CID 137375968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).