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

C17H15N3 — CID 114480884

IUPAC4-[(6-aminoindol-1-yl)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Cn1ccc2ccc(N)cc21
InChIInChI=1S/C17H15N3/c1-12-8-13(10-18)2-3-15(12)11-20-7-6-14-4-5-16(19)9-17(14)20/h2-9H,11,19H2,1H3
InChIKeyJQSOGESPLJPKRP-UHFFFAOYSA-N
MW261.33 g/mol
LogP3.45
Rot. Bonds2

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

4-[(6-aminoindol-1-yl)methyl]-3-methylbenzonitrile (PubChem CID 114480884) has the molecular formula C17H15N3 and a molecular weight of 261.33 g/mol. Its IUPAC name is 4-[(6-aminoindol-1-yl)methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(6-aminoindol-1-yl)methyl]-3-methylbenzonitrile
PubChem CID114480884
Molecular FormulaC17H15N3
Molecular Weight261.33 g/mol
Exact Mass261.13
IUPAC Name4-[(6-aminoindol-1-yl)methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1Cn1ccc2ccc(N)cc21
InChIInChI=1S/C17H15N3/c1-12-8-13(10-18)2-3-15(12)11-20-7-6-14-4-5-16(19)9-17(14)20/h2-9H,11,19H2,1H3
InChIKeyJQSOGESPLJPKRP-UHFFFAOYSA-N
XLogP3.45
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(6-bromoindol-1-yl)methyl]-3-methylbenzonitrile
CID 114485977
4-[(6-aminoindazol-1-yl)methyl]-3-methylbenzonitrile
CID 114480887
1-[(2-chloro-4-methylphenyl)methyl]indol-6-amine
CID 106863378
1-[(2-amino-5-fluorophenyl)methyl]indole-6-carbonitrile
CID 107916532
4-[(3-amino-2-oxo-1-pyridinyl)methyl]-3-methylbenzonitrile
CID 114480892
2-[(6-cyanoindol-1-yl)methyl]benzamide
CID 107917663
1-[(2-chloro-4-fluorophenyl)methyl]indole-6-carbonitrile
CID 91690038
1-[(3-amino-5-fluorophenyl)methyl]indole-6-carbonitrile
CID 107916534
1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-6-carbonitrile
CID 114015637
4-[(6-amino-2,3-dihydroindol-1-yl)methyl]-3-methylbenzonitrile
CID 114484217
1-[(2-fluorophenyl)methyl]indol-6-amine
CID 43308904
1-[(1-methylpyrazol-3-yl)methyl]indole-6-carbonitrile
CID 107917098

Frequently Asked Questions

What is the IUPAC name of 4-[(6-aminoindol-1-yl)methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(6-aminoindol-1-yl)methyl]-3-methylbenzonitrile (CID 114480884) is 4-[(6-aminoindol-1-yl)methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(6-aminoindol-1-yl)methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(6-aminoindol-1-yl)methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1Cn1ccc2ccc(N)cc21.
What is the InChIKey of 4-[(6-aminoindol-1-yl)methyl]-3-methylbenzonitrile?
The InChIKey is JQSOGESPLJPKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3/c1-12-8-13(10-18)2-3-15(12)11-20-7-6-14-4-5-16(19)9-17(14)20/h2-9H,11,19H2,1H3.
What are the key properties of 4-[(6-aminoindol-1-yl)methyl]-3-methylbenzonitrile?
4-[(6-aminoindol-1-yl)methyl]-3-methylbenzonitrile has a molecular weight of 261.33 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-aminoindol-1-yl)methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114480884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).