1-(4-phenylbutyl)indole-4-carbonitrile

C19H18N2 — CID 107919078

IUPAC1-(4-phenylbutyl)indole-4-carbonitrile
SMILESN#Cc1cccc2c1ccn2CCCCc1ccccc1
InChIInChI=1S/C19H18N2/c20-15-17-10-6-11-19-18(17)12-14-21(19)13-5-4-9-16-7-2-1-3-8-16/h1-3,6-8,10-12,14H,4-5,9,13H2
InChIKeyAEDAICIDXHWWDR-UHFFFAOYSA-N
MW274.37 g/mol
LogP4.54
Rot. Bonds5

About 1-(4-phenylbutyl)indole-4-carbonitrile

1-(4-phenylbutyl)indole-4-carbonitrile (PubChem CID 107919078) has the molecular formula C19H18N2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 1-(4-phenylbutyl)indole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-phenylbutyl)indole-4-carbonitrile
PubChem CID107919078
Molecular FormulaC19H18N2
Molecular Weight274.37 g/mol
Exact Mass274.15
IUPAC Name1-(4-phenylbutyl)indole-4-carbonitrile
SMILESN#Cc1cccc2c1ccn2CCCCc1ccccc1
InChIInChI=1S/C19H18N2/c20-15-17-10-6-11-19-18(17)12-14-21(19)13-5-4-9-16-7-2-1-3-8-16/h1-3,6-8,10-12,14H,4-5,9,13H2
InChIKeyAEDAICIDXHWWDR-UHFFFAOYSA-N
XLogP4.54
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-phenylpropyl)indole-4-carbonitrile
CID 107918950
1-(4-aminobutyl)indole-4-carbonitrile
CID 107918909
4-bromo-1-(4-phenylbutyl)indole
CID 114334837
1-pent-4-ynylindole-4-carbonitrile
CID 107918825
1-(2-aminoethyl)indole-4-carbonitrile
CID 103846349
1-[3-(2-methoxyethoxy)propyl]indole-4-carbonitrile
CID 107919185
4-bromo-1-(3-phenylpropyl)indole
CID 116625927
2-(4-cyanoindol-1-yl)acetic acid
CID 28947083
1-(3-methylbut-3-enyl)indole-4-carbonitrile
CID 107919182
1-(3,3,3-trifluoropropyl)indole-4-carbonitrile
CID 107918977
1-(cyanomethyl)indole-4-carbonitrile
CID 107919207
3-[(4-cyanoindol-1-yl)methyl]benzoic acid
CID 107918513

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylbutyl)indole-4-carbonitrile?
The IUPAC name of 1-(4-phenylbutyl)indole-4-carbonitrile (CID 107919078) is 1-(4-phenylbutyl)indole-4-carbonitrile.
What is the SMILES notation for 1-(4-phenylbutyl)indole-4-carbonitrile?
The canonical SMILES for 1-(4-phenylbutyl)indole-4-carbonitrile is N#Cc1cccc2c1ccn2CCCCc1ccccc1.
What is the InChIKey of 1-(4-phenylbutyl)indole-4-carbonitrile?
The InChIKey is AEDAICIDXHWWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2/c20-15-17-10-6-11-19-18(17)12-14-21(19)13-5-4-9-16-7-2-1-3-8-16/h1-3,6-8,10-12,14H,4-5,9,13H2.
What are the key properties of 1-(4-phenylbutyl)indole-4-carbonitrile?
1-(4-phenylbutyl)indole-4-carbonitrile has a molecular weight of 274.37 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylbutyl)indole-4-carbonitrile is sourced from PubChem (CID 107919078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).