4-[(6-bromoindol-1-yl)methyl]-3-methylbenzonitrile

C17H13BrN2 — CID 114485977

IUPAC4-[(6-bromoindol-1-yl)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Cn1ccc2ccc(Br)cc21
InChIInChI=1S/C17H13BrN2/c1-12-8-13(10-19)2-3-15(12)11-20-7-6-14-4-5-16(18)9-17(14)20/h2-9H,11H2,1H3
InChIKeyCADHKZGPLBMZQJ-UHFFFAOYSA-N
MW325.21 g/mol
LogP4.63
Rot. Bonds2

About 4-[(6-bromoindol-1-yl)methyl]-3-methylbenzonitrile

4-[(6-bromoindol-1-yl)methyl]-3-methylbenzonitrile (PubChem CID 114485977) has the molecular formula C17H13BrN2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 4-[(6-bromoindol-1-yl)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(6-bromoindol-1-yl)methyl]-3-methylbenzonitrile
PubChem CID114485977
Molecular FormulaC17H13BrN2
Molecular Weight325.21 g/mol
Exact Mass324.03
IUPAC Name4-[(6-bromoindol-1-yl)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Cn1ccc2ccc(Br)cc21
InChIInChI=1S/C17H13BrN2/c1-12-8-13(10-19)2-3-15(12)11-20-7-6-14-4-5-16(18)9-17(14)20/h2-9H,11H2,1H3
InChIKeyCADHKZGPLBMZQJ-UHFFFAOYSA-N
XLogP4.63
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(6-aminoindol-1-yl)methyl]-3-methylbenzonitrile
CID 114480884
4-[(6-bromoindol-1-yl)methyl]-3-methylbenzamide
CID 114485978
4-[(5-bromoindol-1-yl)methyl]-3-fluorobenzonitrile
CID 116619751
6-bromo-1-[(2,5-dimethylphenyl)methyl]indole
CID 116621819
6-bromo-1-[(2-chloro-4-methylphenyl)methyl]indole
CID 106869999
4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile
CID 114761409
1-[(2-chloro-4-fluorophenyl)methyl]indole-6-carbonitrile
CID 91690038
1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]indole-6-carbonitrile
CID 107917124
2-[(6-bromoindol-1-yl)methyl]benzoic acid
CID 62047229
2-[(6-cyanoindol-1-yl)methyl]benzamide
CID 107917663
1-[(1-methylpyrazol-3-yl)methyl]indole-6-carbonitrile
CID 107917098
3-chloro-4-[(6-formylindol-1-yl)methyl]benzonitrile
CID 102911207

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromoindol-1-yl)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(6-bromoindol-1-yl)methyl]-3-methylbenzonitrile (CID 114485977) is 4-[(6-bromoindol-1-yl)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(6-bromoindol-1-yl)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(6-bromoindol-1-yl)methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1Cn1ccc2ccc(Br)cc21.
What is the InChIKey of 4-[(6-bromoindol-1-yl)methyl]-3-methylbenzonitrile?
The InChIKey is CADHKZGPLBMZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2/c1-12-8-13(10-19)2-3-15(12)11-20-7-6-14-4-5-16(18)9-17(14)20/h2-9H,11H2,1H3.
What are the key properties of 4-[(6-bromoindol-1-yl)methyl]-3-methylbenzonitrile?
4-[(6-bromoindol-1-yl)methyl]-3-methylbenzonitrile has a molecular weight of 325.21 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromoindol-1-yl)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114485977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).