1-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]indole-4-carbonitrile

C17H17N3S — CID 107918852

IUPAC1-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]indole-4-carbonitrile
SMILESCc1ccsc1CNCCn1ccc2c(C#N)cccc21
InChIInChI=1S/C17H17N3S/c1-13-6-10-21-17(13)12-19-7-9-20-8-5-15-14(11-18)3-2-4-16(15)20/h2-6,8,10,19H,7,9,12H2,1H3
InChIKeyZVOCPVQTPJWULV-UHFFFAOYSA-N
MW295.41 g/mol
LogP3.67
Rot. Bonds5

About 1-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]indole-4-carbonitrile

1-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]indole-4-carbonitrile (PubChem CID 107918852) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]indole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]indole-4-carbonitrile
PubChem CID107918852
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name1-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]indole-4-carbonitrile
SMILESCc1ccsc1CNCCn1ccc2c(C#N)cccc21
InChIInChI=1S/C17H17N3S/c1-13-6-10-21-17(13)12-19-7-9-20-8-5-15-14(11-18)3-2-4-16(15)20/h2-6,8,10,19H,7,9,12H2,1H3
InChIKeyZVOCPVQTPJWULV-UHFFFAOYSA-N
XLogP3.67
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-methylpropylamino)propyl]indole-4-carbonitrile
CID 107918865
1-[2-(cyclopropylamino)ethyl]indole-4-carbonitrile
CID 107918855
1-methyl-4-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]pyrazine-2,3-dione
CID 62927371
1-(2-aminoethyl)indole-4-carbonitrile
CID 103846349
1-(3-hydroxybutyl)indole-4-carbonitrile
CID 107918979
1-but-2-ynylindole-4-carbonitrile
CID 107919088
1-[2-(oxolan-3-ylmethylamino)ethyl]indole-4-carbonitrile
CID 107918833
1-(3-methylbut-3-enyl)indole-4-carbonitrile
CID 107919182
1-(3-phenylpropyl)indole-4-carbonitrile
CID 107918950
3-(4-cyanoindol-1-yl)propanehydrazide
CID 107919610
1-(2-propylsulfonylethyl)indole-4-carbonitrile
CID 107919189
1-(4-aminobutyl)indole-4-carbonitrile
CID 107918909

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]indole-4-carbonitrile?
The IUPAC name of 1-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]indole-4-carbonitrile (CID 107918852) is 1-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]indole-4-carbonitrile.
What is the SMILES notation for 1-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]indole-4-carbonitrile?
The canonical SMILES for 1-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]indole-4-carbonitrile is Cc1ccsc1CNCCn1ccc2c(C#N)cccc21.
What is the InChIKey of 1-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]indole-4-carbonitrile?
The InChIKey is ZVOCPVQTPJWULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-13-6-10-21-17(13)12-19-7-9-20-8-5-15-14(11-18)3-2-4-16(15)20/h2-6,8,10,19H,7,9,12H2,1H3.
What are the key properties of 1-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]indole-4-carbonitrile?
1-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]indole-4-carbonitrile has a molecular weight of 295.41 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]indole-4-carbonitrile is sourced from PubChem (CID 107918852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).