1-[3-(cyclohexylamino)propyl]indole-5-carbonitrile

C18H23N3 — CID 107920048

IUPAC1-[3-(cyclohexylamino)propyl]indole-5-carbonitrile
SMILESN#Cc1ccc2c(ccn2CCCNC2CCCCC2)c1
InChIInChI=1S/C18H23N3/c19-14-15-7-8-18-16(13-15)9-12-21(18)11-4-10-20-17-5-2-1-3-6-17/h7-9,12-13,17,20H,1-6,10-11H2
InChIKeyICFBDEQMUXQJOH-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.83
Rot. Bonds5

About 1-[3-(cyclohexylamino)propyl]indole-5-carbonitrile

1-[3-(cyclohexylamino)propyl]indole-5-carbonitrile (PubChem CID 107920048) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-[3-(cyclohexylamino)propyl]indole-5-carbonitrile.

Molecular Properties

Compound Name1-[3-(cyclohexylamino)propyl]indole-5-carbonitrile
PubChem CID107920048
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name1-[3-(cyclohexylamino)propyl]indole-5-carbonitrile
SMILESN#Cc1ccc2c(ccn2CCCNC2CCCCC2)c1
InChIInChI=1S/C18H23N3/c19-14-15-7-8-18-16(13-15)9-12-21(18)11-4-10-20-17-5-2-1-3-6-17/h7-9,12-13,17,20H,1-6,10-11H2
InChIKeyICFBDEQMUXQJOH-UHFFFAOYSA-N
XLogP3.83
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclohexylamino)propyl]indole-5-carbonitrile?
The IUPAC name of 1-[3-(cyclohexylamino)propyl]indole-5-carbonitrile (CID 107920048) is 1-[3-(cyclohexylamino)propyl]indole-5-carbonitrile.
What is the SMILES notation for 1-[3-(cyclohexylamino)propyl]indole-5-carbonitrile?
The canonical SMILES for 1-[3-(cyclohexylamino)propyl]indole-5-carbonitrile is N#Cc1ccc2c(ccn2CCCNC2CCCCC2)c1.
What is the InChIKey of 1-[3-(cyclohexylamino)propyl]indole-5-carbonitrile?
The InChIKey is ICFBDEQMUXQJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3/c19-14-15-7-8-18-16(13-15)9-12-21(18)11-4-10-20-17-5-2-1-3-6-17/h7-9,12-13,17,20H,1-6,10-11H2.
What are the key properties of 1-[3-(cyclohexylamino)propyl]indole-5-carbonitrile?
1-[3-(cyclohexylamino)propyl]indole-5-carbonitrile has a molecular weight of 281.40 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclohexylamino)propyl]indole-5-carbonitrile is sourced from PubChem (CID 107920048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).