3-(3-cyclopropylphenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide

C28H25FN2O3S — CID 134534296

IUPAC3-(3-cyclopropylphenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc2c(-c3cccc(C4CC4)c3)cn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C28H25FN2O3S/c29-22-7-9-24(10-8-22)31-16-26(20-3-1-2-19(14-20)18-4-5-18)25-11-6-21(15-27(25)31)28(32)30-23-12-13-35(33,34)17-23/h1-3,6-11,14-16,18,23H,4-5,12-13,17H2,(H,30,32)
InChIKeyVHQNWZCNGIIOEN-UHFFFAOYSA-N
MW488.58 g/mol
LogP5.23
Rot. Bonds5

About 3-(3-cyclopropylphenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide

3-(3-cyclopropylphenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide (PubChem CID 134534296) has the molecular formula C28H25FN2O3S and a molecular weight of 488.58 g/mol. Its IUPAC name is 3-(3-cyclopropylphenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide.

Molecular Properties

Compound Name3-(3-cyclopropylphenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide
PubChem CID134534296
Molecular FormulaC28H25FN2O3S
Molecular Weight488.58 g/mol
Exact Mass488.16
IUPAC Name3-(3-cyclopropylphenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide
SMILESO=C(NC1CCS(=O)(=O)C1)c1ccc2c(-c3cccc(C4CC4)c3)cn(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C28H25FN2O3S/c29-22-7-9-24(10-8-22)31-16-26(20-3-1-2-19(14-20)18-4-5-18)25-11-6-21(15-27(25)31)28(32)30-23-12-13-35(33,34)17-23/h1-3,6-11,14-16,18,23H,4-5,12-13,17H2,(H,30,32)
InChIKeyVHQNWZCNGIIOEN-UHFFFAOYSA-N
XLogP5.23
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopropylphenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide?
The IUPAC name of 3-(3-cyclopropylphenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide (CID 134534296) is 3-(3-cyclopropylphenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide.
What is the SMILES notation for 3-(3-cyclopropylphenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide?
The canonical SMILES for 3-(3-cyclopropylphenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide is O=C(NC1CCS(=O)(=O)C1)c1ccc2c(-c3cccc(C4CC4)c3)cn(-c3ccc(F)cc3)c2c1.
What is the InChIKey of 3-(3-cyclopropylphenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide?
The InChIKey is VHQNWZCNGIIOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O3S/c29-22-7-9-24(10-8-22)31-16-26(20-3-1-2-19(14-20)18-4-5-18)25-11-6-21(15-27(25)31)28(32)30-23-12-13-35(33,34)17-23/h1-3,6-11,14-16,18,23H,4-5,12-13,17H2,(H,30,32).
What are the key properties of 3-(3-cyclopropylphenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide?
3-(3-cyclopropylphenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide has a molecular weight of 488.58 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopropylphenyl)-N-(1,1-dioxothiolan-3-yl)-1-(4-fluorophenyl)indole-6-carboxamide is sourced from PubChem (CID 134534296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).