3-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanyl-N,N-dimethylbenzamide

C19H18N4OS — CID 171804927

IUPAC3-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanyl-N,N-dimethylbenzamide
SMILESCc1ccc(NSc2cccc(C(=O)N(C)C)c2)c2[nH]cc(C#N)c12
InChIInChI=1S/C19H18N4OS/c1-12-7-8-16(18-17(12)14(10-20)11-21-18)22-25-15-6-4-5-13(9-15)19(24)23(2)3/h4-9,11,21-22H,1-3H3
InChIKeyRGYSYJLWMJSLJT-UHFFFAOYSA-N
MW350.45 g/mol
LogP4.17
Rot. Bonds4

About 3-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanyl-N,N-dimethylbenzamide

3-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanyl-N,N-dimethylbenzamide (PubChem CID 171804927) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 3-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanyl-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanyl-N,N-dimethylbenzamide
PubChem CID171804927
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name3-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanyl-N,N-dimethylbenzamide
SMILESCc1ccc(NSc2cccc(C(=O)N(C)C)c2)c2[nH]cc(C#N)c12
InChIInChI=1S/C19H18N4OS/c1-12-7-8-16(18-17(12)14(10-20)11-21-18)22-25-15-6-4-5-13(9-15)19(24)23(2)3/h4-9,11,21-22H,1-3H3
InChIKeyRGYSYJLWMJSLJT-UHFFFAOYSA-N
XLogP4.17
TPSA71.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanyl-N,N-dimethylbenzamide?
The IUPAC name of 3-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanyl-N,N-dimethylbenzamide (CID 171804927) is 3-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanyl-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanyl-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanyl-N,N-dimethylbenzamide is Cc1ccc(NSc2cccc(C(=O)N(C)C)c2)c2[nH]cc(C#N)c12.
What is the InChIKey of 3-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanyl-N,N-dimethylbenzamide?
The InChIKey is RGYSYJLWMJSLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-12-7-8-16(18-17(12)14(10-20)11-21-18)22-25-15-6-4-5-13(9-15)19(24)23(2)3/h4-9,11,21-22H,1-3H3.
What are the key properties of 3-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanyl-N,N-dimethylbenzamide?
3-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanyl-N,N-dimethylbenzamide has a molecular weight of 350.45 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-4-methyl-1H-indol-7-yl)amino]sulfanyl-N,N-dimethylbenzamide is sourced from PubChem (CID 171804927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).