3-[(4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile

C16H13N3S — CID 139366366

IUPAC3-[(4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile
SMILESCc1ccc(NSc2cccc(C#N)c2)c2[nH]ccc12
InChIInChI=1S/C16H13N3S/c1-11-5-6-15(16-14(11)7-8-18-16)19-20-13-4-2-3-12(9-13)10-17/h2-9,18-19H,1H3
InChIKeyVNBANHRUJGVXCZ-UHFFFAOYSA-N
MW279.37 g/mol
LogP4.47
Rot. Bonds3

About 3-[(4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile

3-[(4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile (PubChem CID 139366366) has the molecular formula C16H13N3S and a molecular weight of 279.37 g/mol. Its IUPAC name is 3-[(4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile.

Molecular Properties

Compound Name3-[(4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile
PubChem CID139366366
Molecular FormulaC16H13N3S
Molecular Weight279.37 g/mol
Exact Mass279.08
IUPAC Name3-[(4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile
SMILESCc1ccc(NSc2cccc(C#N)c2)c2[nH]ccc12
InChIInChI=1S/C16H13N3S/c1-11-5-6-15(16-14(11)7-8-18-16)19-20-13-4-2-3-12(9-13)10-17/h2-9,18-19H,1H3
InChIKeyVNBANHRUJGVXCZ-UHFFFAOYSA-N
XLogP4.47
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile?
The IUPAC name of 3-[(4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile (CID 139366366) is 3-[(4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile.
What is the SMILES notation for 3-[(4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile?
The canonical SMILES for 3-[(4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile is Cc1ccc(NSc2cccc(C#N)c2)c2[nH]ccc12.
What is the InChIKey of 3-[(4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile?
The InChIKey is VNBANHRUJGVXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3S/c1-11-5-6-15(16-14(11)7-8-18-16)19-20-13-4-2-3-12(9-13)10-17/h2-9,18-19H,1H3.
What are the key properties of 3-[(4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile?
3-[(4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile has a molecular weight of 279.37 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1H-indol-7-yl)amino]sulfanylbenzonitrile is sourced from PubChem (CID 139366366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).