4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-fluorobenzamide

C21H18Cl2FN5OS — CID 164877587

IUPAC4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-fluorobenzamide
SMILESCc1cc(CNC(=O)c2ccc(SNc3ccc(Cl)c4c(Cl)c[nH]c34)c(F)c2)nn1C
InChIInChI=1S/C21H18Cl2FN5OS/c1-11-7-13(27-29(11)2)9-26-21(30)12-3-6-18(16(24)8-12)31-28-17-5-4-14(22)19-15(23)10-25-20(17)19/h3-8,10,25,28H,9H2,1-2H3,(H,26,30)
InChIKeySZLGLSSOUSUFHG-UHFFFAOYSA-N
MW478.38 g/mol
LogP5.70
Rot. Bonds6

About 4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-fluorobenzamide

4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-fluorobenzamide (PubChem CID 164877587) has the molecular formula C21H18Cl2FN5OS and a molecular weight of 478.38 g/mol. Its IUPAC name is 4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-fluorobenzamide
PubChem CID164877587
Molecular FormulaC21H18Cl2FN5OS
Molecular Weight478.38 g/mol
Exact Mass477.06
IUPAC Name4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-fluorobenzamide
SMILESCc1cc(CNC(=O)c2ccc(SNc3ccc(Cl)c4c(Cl)c[nH]c34)c(F)c2)nn1C
InChIInChI=1S/C21H18Cl2FN5OS/c1-11-7-13(27-29(11)2)9-26-21(30)12-3-6-18(16(24)8-12)31-28-17-5-4-14(22)19-15(23)10-25-20(17)19/h3-8,10,25,28H,9H2,1-2H3,(H,26,30)
InChIKeySZLGLSSOUSUFHG-UHFFFAOYSA-N
XLogP5.70
TPSA74.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.38
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-fluorobenzamide?
The IUPAC name of 4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-fluorobenzamide (CID 164877587) is 4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-fluorobenzamide.
What is the SMILES notation for 4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-fluorobenzamide?
The canonical SMILES for 4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-fluorobenzamide is Cc1cc(CNC(=O)c2ccc(SNc3ccc(Cl)c4c(Cl)c[nH]c34)c(F)c2)nn1C.
What is the InChIKey of 4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-fluorobenzamide?
The InChIKey is SZLGLSSOUSUFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2FN5OS/c1-11-7-13(27-29(11)2)9-26-21(30)12-3-6-18(16(24)8-12)31-28-17-5-4-14(22)19-15(23)10-25-20(17)19/h3-8,10,25,28H,9H2,1-2H3,(H,26,30).
What are the key properties of 4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-fluorobenzamide?
4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-fluorobenzamide has a molecular weight of 478.38 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichloro-1H-indol-7-yl)amino]sulfanyl-N-[(1,5-dimethylpyrazol-3-yl)methyl]-3-fluorobenzamide is sourced from PubChem (CID 164877587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).