1-[3-(2-methylpropylamino)propyl]indole-4-carbonitrile

C16H21N3 — CID 107918865

IUPAC1-[3-(2-methylpropylamino)propyl]indole-4-carbonitrile
SMILESCC(C)CNCCCn1ccc2c(C#N)cccc21
InChIInChI=1S/C16H21N3/c1-13(2)12-18-8-4-9-19-10-7-15-14(11-17)5-3-6-16(15)19/h3,5-7,10,13,18H,4,8-9,12H2,1-2H3
InChIKeyPNKGDCKJGNDHNW-UHFFFAOYSA-N
MW255.37 g/mol
LogP3.15
Rot. Bonds6

About 1-[3-(2-methylpropylamino)propyl]indole-4-carbonitrile

1-[3-(2-methylpropylamino)propyl]indole-4-carbonitrile (PubChem CID 107918865) has the molecular formula C16H21N3 and a molecular weight of 255.37 g/mol. Its IUPAC name is 1-[3-(2-methylpropylamino)propyl]indole-4-carbonitrile.

Molecular Properties

Compound Name1-[3-(2-methylpropylamino)propyl]indole-4-carbonitrile
PubChem CID107918865
Molecular FormulaC16H21N3
Molecular Weight255.37 g/mol
Exact Mass255.17
IUPAC Name1-[3-(2-methylpropylamino)propyl]indole-4-carbonitrile
SMILESCC(C)CNCCCn1ccc2c(C#N)cccc21
InChIInChI=1S/C16H21N3/c1-13(2)12-18-8-4-9-19-10-7-15-14(11-17)5-3-6-16(15)19/h3,5-7,10,13,18H,4,8-9,12H2,1-2H3
InChIKeyPNKGDCKJGNDHNW-UHFFFAOYSA-N
XLogP3.15
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 53.15
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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Related Compounds

1-(3-hydroxybutyl)indole-4-carbonitrile
CID 107918979
4-(4-methoxyindol-1-yl)-N-(2-methylpropyl)butan-1-amine
CID 83162352
1-(4-aminobutyl)indole-4-carbonitrile
CID 107918909
2-methyl-N-[2-(4-methylindol-1-yl)ethyl]propan-1-amine
CID 62563400
1-pent-4-ynylindole-4-carbonitrile
CID 107918825
1-(2-aminoethyl)indole-4-carbonitrile
CID 103846349
1-(3-phenylpropyl)indole-4-carbonitrile
CID 107918950
1-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]indole-4-carbonitrile
CID 107918852
1-(4-phenylbutyl)indole-4-carbonitrile
CID 107919078
1-[3-(2-methoxyethoxy)propyl]indole-4-carbonitrile
CID 107919185
1-(2-methylbutyl)indole-4-carbonitrile
CID 107919093
1-[2-(cyclopropylamino)ethyl]indole-4-carbonitrile
CID 107918855

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylpropylamino)propyl]indole-4-carbonitrile?
The IUPAC name of 1-[3-(2-methylpropylamino)propyl]indole-4-carbonitrile (CID 107918865) is 1-[3-(2-methylpropylamino)propyl]indole-4-carbonitrile.
What is the SMILES notation for 1-[3-(2-methylpropylamino)propyl]indole-4-carbonitrile?
The canonical SMILES for 1-[3-(2-methylpropylamino)propyl]indole-4-carbonitrile is CC(C)CNCCCn1ccc2c(C#N)cccc21.
What is the InChIKey of 1-[3-(2-methylpropylamino)propyl]indole-4-carbonitrile?
The InChIKey is PNKGDCKJGNDHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-13(2)12-18-8-4-9-19-10-7-15-14(11-17)5-3-6-16(15)19/h3,5-7,10,13,18H,4,8-9,12H2,1-2H3.
What are the key properties of 1-[3-(2-methylpropylamino)propyl]indole-4-carbonitrile?
1-[3-(2-methylpropylamino)propyl]indole-4-carbonitrile has a molecular weight of 255.37 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylpropylamino)propyl]indole-4-carbonitrile is sourced from PubChem (CID 107918865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).