(3R)-N-[(6R)-6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide

C25H15ClF5N3O5 — CID 170750869

About (3R)-N-[(6R)-6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide

(3R)-N-[(6R)-6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide (PubChem CID 170750869) has the molecular formula C25H15ClF5N3O5 and a molecular weight of 567.85 g/mol. Its IUPAC name is (3R)-N-[(6R)-6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(6R)-6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
• PubChem CID: 170750869
• Molecular Formula: C25H15ClF5N3O5
• Molecular Weight: 567.85 g/mol
• Exact Mass: 567.06
• IUPAC Name: (3R)-N-[(6R)-6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide
• SMILES: O=C1N[C@@H](c2cc(F)ccc2Cl)c2c(NC(=O)N3C[C@@](O)(C(F)(F)F)c4cc(F)ccc43)cc3c(c21)OCO3
• InChI: InChI=1S/C25H15ClF5N3O5/c26-14-3-1-10(27)5-12(14)20-18-15(7-17-21(39-9-38-17)19(18)22(35)33-20)32-23(36)34-8-24(37,25(29,30)31)13-6-11(28)2-4-16(13)34/h1-7,20,37H,8-9H2,(H,32,36)(H,33,35)/t20-,24-/m0/s1
• InChIKey: ORYQQEJGOKEGGP-RDPSFJRHSA-N
• XLogP: 4.98
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.85
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(6R)-6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide?

The IUPAC name of (3R)-N-[(6R)-6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide (CID 170750869) is (3R)-N-[(6R)-6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide.

What is the SMILES notation for (3R)-N-[(6R)-6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide?

The canonical SMILES for (3R)-N-[(6R)-6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide is O=C1N[C@@H](c2cc(F)ccc2Cl)c2c(NC(=O)N3C[C@@](O)(C(F)(F)F)c4cc(F)ccc43)cc3c(c21)OCO3.

What is the InChIKey of (3R)-N-[(6R)-6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide?

The InChIKey is ORYQQEJGOKEGGP-RDPSFJRHSA-N. The full InChI is InChI=1S/C25H15ClF5N3O5/c26-14-3-1-10(27)5-12(14)20-18-15(7-17-21(39-9-38-17)19(18)22(35)33-20)32-23(36)34-8-24(37,25(29,30)31)13-6-11(28)2-4-16(13)34/h1-7,20,37H,8-9H2,(H,32,36)(H,33,35)/t20-,24-/m0/s1.

What are the key properties of (3R)-N-[(6R)-6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide?

(3R)-N-[(6R)-6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide has a molecular weight of 567.85 g/mol, XLogP of 4.98, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(6R)-6-(2-chloro-5-fluorophenyl)-8-oxo-6,7-dihydro-[1,3]dioxolo[4,5-e]isoindol-5-yl]-5-fluoro-3-hydroxy-3-(trifluoromethyl)-2H-indole-1-carboxamide is sourced from PubChem (CID 170750869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).