5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one

C13H12ClN3OS — CID 5497099

IUPAC5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)C(Cc2c[nH]c3c(Cl)cccc23)NC1=S
InChIInChI=1S/C13H12ClN3OS/c1-17-12(18)10(16-13(17)19)5-7-6-15-11-8(7)3-2-4-9(11)14/h2-4,6,10,15H,5H2,1H3,(H,16,19)
InChIKeyOKOAUGRWEJDVCB-UHFFFAOYSA-N
MW293.78 g/mol
LogP2.08
Rot. Bonds2

About 5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one

5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 5497099) has the molecular formula C13H12ClN3OS and a molecular weight of 293.78 g/mol. Its IUPAC name is 5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one
PubChem CID5497099
Molecular FormulaC13H12ClN3OS
Molecular Weight293.78 g/mol
Exact Mass293.04
IUPAC Name5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=O)C(Cc2c[nH]c3c(Cl)cccc23)NC1=S
InChIInChI=1S/C13H12ClN3OS/c1-17-12(18)10(16-13(17)19)5-7-6-15-11-8(7)3-2-4-9(11)14/h2-4,6,10,15H,5H2,1H3,(H,16,19)
InChIKeyOKOAUGRWEJDVCB-UHFFFAOYSA-N
XLogP2.08
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of 5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one (CID 5497099) is 5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for 5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for 5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one is CN1C(=O)C(Cc2c[nH]c3c(Cl)cccc23)NC1=S.
What is the InChIKey of 5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is OKOAUGRWEJDVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3OS/c1-17-12(18)10(16-13(17)19)5-7-6-15-11-8(7)3-2-4-9(11)14/h2-4,6,10,15H,5H2,1H3,(H,16,19).
What are the key properties of 5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one?
5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 293.78 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-chloro-1H-indol-3-yl)methyl]-3-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 5497099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).