4,5-dichloro-1,2-dimethylindole;N-(3-formamido-3-phenylpyrrolidin-1-yl)sulfanylacetamide

C23H26Cl2N4O2S — CID 145367412

IUPAC4,5-dichloro-1,2-dimethylindole;N-(3-formamido-3-phenylpyrrolidin-1-yl)sulfanylacetamide
SMILESCC(=O)NSN1CCC(NC=O)(c2ccccc2)C1.Cc1cc2c(Cl)c(Cl)ccc2n1C
InChIInChI=1S/C13H17N3O2S.C10H9Cl2N/c1-11(18)15-19-16-8-7-13(9-16,14-10-17)12-5-3-2-4-6-12;1-6-5-7-9(13(6)2)4-3-8(11)10(7)12/h2-6,10H,7-9H2,1H3,(H,14,17)(H,15,18);3-5H,1-2H3
InChIKeyGCZLXOISPIFAMN-UHFFFAOYSA-N
MW493.46 g/mol
LogP4.83
Rot. Bonds5

About 4,5-dichloro-1,2-dimethylindole;N-(3-formamido-3-phenylpyrrolidin-1-yl)sulfanylacetamide

4,5-dichloro-1,2-dimethylindole;N-(3-formamido-3-phenylpyrrolidin-1-yl)sulfanylacetamide (PubChem CID 145367412) has the molecular formula C23H26Cl2N4O2S and a molecular weight of 493.46 g/mol. Its IUPAC name is 4,5-dichloro-1,2-dimethylindole;N-(3-formamido-3-phenylpyrrolidin-1-yl)sulfanylacetamide.

Molecular Properties

Compound Name4,5-dichloro-1,2-dimethylindole;N-(3-formamido-3-phenylpyrrolidin-1-yl)sulfanylacetamide
PubChem CID145367412
Molecular FormulaC23H26Cl2N4O2S
Molecular Weight493.46 g/mol
Exact Mass492.12
IUPAC Name4,5-dichloro-1,2-dimethylindole;N-(3-formamido-3-phenylpyrrolidin-1-yl)sulfanylacetamide
SMILESCC(=O)NSN1CCC(NC=O)(c2ccccc2)C1.Cc1cc2c(Cl)c(Cl)ccc2n1C
InChIInChI=1S/C13H17N3O2S.C10H9Cl2N/c1-11(18)15-19-16-8-7-13(9-16,14-10-17)12-5-3-2-4-6-12;1-6-5-7-9(13(6)2)4-3-8(11)10(7)12/h2-6,10H,7-9H2,1H3,(H,14,17)(H,15,18);3-5H,1-2H3
InChIKeyGCZLXOISPIFAMN-UHFFFAOYSA-N
XLogP4.83
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.46
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-1,2-dimethylindole;N-(3-formamido-3-phenylpyrrolidin-1-yl)sulfanylacetamide?
The IUPAC name of 4,5-dichloro-1,2-dimethylindole;N-(3-formamido-3-phenylpyrrolidin-1-yl)sulfanylacetamide (CID 145367412) is 4,5-dichloro-1,2-dimethylindole;N-(3-formamido-3-phenylpyrrolidin-1-yl)sulfanylacetamide.
What is the SMILES notation for 4,5-dichloro-1,2-dimethylindole;N-(3-formamido-3-phenylpyrrolidin-1-yl)sulfanylacetamide?
The canonical SMILES for 4,5-dichloro-1,2-dimethylindole;N-(3-formamido-3-phenylpyrrolidin-1-yl)sulfanylacetamide is CC(=O)NSN1CCC(NC=O)(c2ccccc2)C1.Cc1cc2c(Cl)c(Cl)ccc2n1C.
What is the InChIKey of 4,5-dichloro-1,2-dimethylindole;N-(3-formamido-3-phenylpyrrolidin-1-yl)sulfanylacetamide?
The InChIKey is GCZLXOISPIFAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S.C10H9Cl2N/c1-11(18)15-19-16-8-7-13(9-16,14-10-17)12-5-3-2-4-6-12;1-6-5-7-9(13(6)2)4-3-8(11)10(7)12/h2-6,10H,7-9H2,1H3,(H,14,17)(H,15,18);3-5H,1-2H3.
What are the key properties of 4,5-dichloro-1,2-dimethylindole;N-(3-formamido-3-phenylpyrrolidin-1-yl)sulfanylacetamide?
4,5-dichloro-1,2-dimethylindole;N-(3-formamido-3-phenylpyrrolidin-1-yl)sulfanylacetamide has a molecular weight of 493.46 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-1,2-dimethylindole;N-(3-formamido-3-phenylpyrrolidin-1-yl)sulfanylacetamide is sourced from PubChem (CID 145367412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).