3-fluoro-4-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide

C25H17F4N3O2 — CID 130362279

IUPAC3-fluoro-4-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide
SMILESC=CC(=O)N1CCc2ccc(-c3c(F)cc(C(N)=O)c4[nH]c5cc(C(F)(F)F)ccc5c34)cc21
InChIInChI=1S/C25H17F4N3O2/c1-2-20(33)32-8-7-12-3-4-13(9-19(12)32)21-17(26)11-16(24(30)34)23-22(21)15-6-5-14(25(27,28)29)10-18(15)31-23/h2-6,9-11,31H,1,7-8H2,(H2,30,34)
InChIKeyLNLXLPQVMANOIH-UHFFFAOYSA-N
MW467.42 g/mol
LogP5.32
Rot. Bonds3

About 3-fluoro-4-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide

3-fluoro-4-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide (PubChem CID 130362279) has the molecular formula C25H17F4N3O2 and a molecular weight of 467.42 g/mol. Its IUPAC name is 3-fluoro-4-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide.

Molecular Properties

Compound Name3-fluoro-4-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide
PubChem CID130362279
Molecular FormulaC25H17F4N3O2
Molecular Weight467.42 g/mol
Exact Mass467.13
IUPAC Name3-fluoro-4-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide
SMILESC=CC(=O)N1CCc2ccc(-c3c(F)cc(C(N)=O)c4[nH]c5cc(C(F)(F)F)ccc5c34)cc21
InChIInChI=1S/C25H17F4N3O2/c1-2-20(33)32-8-7-12-3-4-13(9-19(12)32)21-17(26)11-16(24(30)34)23-22(21)15-6-5-14(25(27,28)29)10-18(15)31-23/h2-6,9-11,31H,1,7-8H2,(H2,30,34)
InChIKeyLNLXLPQVMANOIH-UHFFFAOYSA-N
XLogP5.32
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.42
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide?
The IUPAC name of 3-fluoro-4-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide (CID 130362279) is 3-fluoro-4-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide.
What is the SMILES notation for 3-fluoro-4-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide?
The canonical SMILES for 3-fluoro-4-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide is C=CC(=O)N1CCc2ccc(-c3c(F)cc(C(N)=O)c4[nH]c5cc(C(F)(F)F)ccc5c34)cc21.
What is the InChIKey of 3-fluoro-4-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide?
The InChIKey is LNLXLPQVMANOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F4N3O2/c1-2-20(33)32-8-7-12-3-4-13(9-19(12)32)21-17(26)11-16(24(30)34)23-22(21)15-6-5-14(25(27,28)29)10-18(15)31-23/h2-6,9-11,31H,1,7-8H2,(H2,30,34).
What are the key properties of 3-fluoro-4-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide?
3-fluoro-4-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide has a molecular weight of 467.42 g/mol, XLogP of 5.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)-7-(trifluoromethyl)-9H-carbazole-1-carboxamide is sourced from PubChem (CID 130362279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).