3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-methylbenzamide

C16H12Cl2FN3OS — CID 164877481

IUPAC3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cccc(SNc2ccc(Cl)c3c(Cl)c[nH]c23)c1F
InChIInChI=1S/C16H12Cl2FN3OS/c1-20-16(23)8-3-2-4-12(14(8)19)24-22-11-6-5-9(17)13-10(18)7-21-15(11)13/h2-7,21-22H,1H3,(H,20,23)
InChIKeyGBGXTHZCDCMOBP-UHFFFAOYSA-N
MW384.26 g/mol
LogP5.09
Rot. Bonds4

About 3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-methylbenzamide

3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-methylbenzamide (PubChem CID 164877481) has the molecular formula C16H12Cl2FN3OS and a molecular weight of 384.26 g/mol. Its IUPAC name is 3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-methylbenzamide
PubChem CID164877481
Molecular FormulaC16H12Cl2FN3OS
Molecular Weight384.26 g/mol
Exact Mass383.01
IUPAC Name3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cccc(SNc2ccc(Cl)c3c(Cl)c[nH]c23)c1F
InChIInChI=1S/C16H12Cl2FN3OS/c1-20-16(23)8-3-2-4-12(14(8)19)24-22-11-6-5-9(17)13-10(18)7-21-15(11)13/h2-7,21-22H,1H3,(H,20,23)
InChIKeyGBGXTHZCDCMOBP-UHFFFAOYSA-N
XLogP5.09
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.26
LogP ≤ 55.09
H-Bond Donors ≤ 53
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-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-methylbenzamide?
The IUPAC name of 3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-methylbenzamide (CID 164877481) is 3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-methylbenzamide?
The canonical SMILES for 3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-methylbenzamide is CNC(=O)c1cccc(SNc2ccc(Cl)c3c(Cl)c[nH]c23)c1F.
What is the InChIKey of 3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-methylbenzamide?
The InChIKey is GBGXTHZCDCMOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2FN3OS/c1-20-16(23)8-3-2-4-12(14(8)19)24-22-11-6-5-9(17)13-10(18)7-21-15(11)13/h2-7,21-22H,1H3,(H,20,23).
What are the key properties of 3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-methylbenzamide?
3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-methylbenzamide has a molecular weight of 384.26 g/mol, XLogP of 5.09, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 164877481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).