4-[[5-(aminomethyl)indol-1-yl]methyl]-3-chlorobenzonitrile

C17H14ClN3 — CID 102915523

IUPAC4-[[5-(aminomethyl)indol-1-yl]methyl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(Cn2ccc3cc(CN)ccc32)c(Cl)c1
InChIInChI=1S/C17H14ClN3/c18-16-8-13(10-20)1-3-15(16)11-21-6-5-14-7-12(9-19)2-4-17(14)21/h1-8H,9,11,19H2
InChIKeyMIMCKPIINHLUNM-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.67
Rot. Bonds3

About 4-[[5-(aminomethyl)indol-1-yl]methyl]-3-chlorobenzonitrile

4-[[5-(aminomethyl)indol-1-yl]methyl]-3-chlorobenzonitrile (PubChem CID 102915523) has the molecular formula C17H14ClN3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 4-[[5-(aminomethyl)indol-1-yl]methyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[[5-(aminomethyl)indol-1-yl]methyl]-3-chlorobenzonitrile
PubChem CID102915523
Molecular FormulaC17H14ClN3
Molecular Weight295.77 g/mol
Exact Mass295.09
IUPAC Name4-[[5-(aminomethyl)indol-1-yl]methyl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(Cn2ccc3cc(CN)ccc32)c(Cl)c1
InChIInChI=1S/C17H14ClN3/c18-16-8-13(10-20)1-3-15(16)11-21-6-5-14-7-12(9-19)2-4-17(14)21/h1-8H,9,11,19H2
InChIKeyMIMCKPIINHLUNM-UHFFFAOYSA-N
XLogP3.67
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[(5-fluoroindol-1-yl)methyl]benzonitrile
CID 102670377
1-[(2-chloro-4-fluorophenyl)methyl]indole-6-carbonitrile
CID 91690038
4-[[5-(hydroxymethyl)indol-1-yl]methyl]benzonitrile
CID 102912614
3-chloro-4-[(6-formylindol-1-yl)methyl]benzonitrile
CID 102911207
3-chloro-4-[(4-chloroindol-1-yl)methyl]benzonitrile
CID 102670424
1-[(5-chloro-2-fluorophenyl)methyl]indole-5-carbonitrile
CID 107920285
1-[(2,6-dichlorophenyl)methyl]indole-5-carbonitrile
CID 91690059
[1-[(2,4-dichlorophenyl)methyl]indol-5-yl]methanol
CID 102912858
1-[(2-chloro-4-cyanophenyl)methyl]indole-4-carbonitrile
CID 107918981
4-[[4-(aminomethyl)pyrazol-1-yl]methyl]-3-chlorobenzonitrile
CID 102669740
1-[(4-amino-3-fluorophenyl)methyl]indole-5-carbonitrile
CID 107919677
4-[(5-bromoindol-1-yl)methyl]-3-fluorobenzonitrile
CID 116619751

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(aminomethyl)indol-1-yl]methyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[[5-(aminomethyl)indol-1-yl]methyl]-3-chlorobenzonitrile (CID 102915523) is 4-[[5-(aminomethyl)indol-1-yl]methyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[[5-(aminomethyl)indol-1-yl]methyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[[5-(aminomethyl)indol-1-yl]methyl]-3-chlorobenzonitrile is N#Cc1ccc(Cn2ccc3cc(CN)ccc32)c(Cl)c1.
What is the InChIKey of 4-[[5-(aminomethyl)indol-1-yl]methyl]-3-chlorobenzonitrile?
The InChIKey is MIMCKPIINHLUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3/c18-16-8-13(10-20)1-3-15(16)11-21-6-5-14-7-12(9-19)2-4-17(14)21/h1-8H,9,11,19H2.
What are the key properties of 4-[[5-(aminomethyl)indol-1-yl]methyl]-3-chlorobenzonitrile?
4-[[5-(aminomethyl)indol-1-yl]methyl]-3-chlorobenzonitrile has a molecular weight of 295.77 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(aminomethyl)indol-1-yl]methyl]-3-chlorobenzonitrile is sourced from PubChem (CID 102915523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).