(3S)-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-indol-2-one

C25H20F3NO4 — CID 143977189

IUPAC(3S)-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-indol-2-one
SMILESCOc1cc2c(cc1[C@H]1C(=O)N(Cc3ccccc3C(F)(F)F)c3ccccc31)OCCO2
InChIInChI=1S/C25H20F3NO4/c1-31-20-13-22-21(32-10-11-33-22)12-17(20)23-16-7-3-5-9-19(16)29(24(23)30)14-15-6-2-4-8-18(15)25(26,27)28/h2-9,12-13,23H,10-11,14H2,1H3/t23-/m0/s1
InChIKeyXRZZNQSISXOTIO-QHCPKHFHSA-N
MW455.43 g/mol
LogP5.16
Rot. Bonds4

About (3S)-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-indol-2-one

(3S)-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-indol-2-one (PubChem CID 143977189) has the molecular formula C25H20F3NO4 and a molecular weight of 455.43 g/mol. Its IUPAC name is (3S)-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-indol-2-one.

Molecular Properties

Compound Name(3S)-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-indol-2-one
PubChem CID143977189
Molecular FormulaC25H20F3NO4
Molecular Weight455.43 g/mol
Exact Mass455.13
IUPAC Name(3S)-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-indol-2-one
SMILESCOc1cc2c(cc1[C@H]1C(=O)N(Cc3ccccc3C(F)(F)F)c3ccccc31)OCCO2
InChIInChI=1S/C25H20F3NO4/c1-31-20-13-22-21(32-10-11-33-22)12-17(20)23-16-7-3-5-9-19(16)29(24(23)30)14-15-6-2-4-8-18(15)25(26,27)28/h2-9,12-13,23H,10-11,14H2,1H3/t23-/m0/s1
InChIKeyXRZZNQSISXOTIO-QHCPKHFHSA-N
XLogP5.16
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.43
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-indol-2-one?
The IUPAC name of (3S)-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-indol-2-one (CID 143977189) is (3S)-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-indol-2-one.
What is the SMILES notation for (3S)-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-indol-2-one?
The canonical SMILES for (3S)-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-indol-2-one is COc1cc2c(cc1[C@H]1C(=O)N(Cc3ccccc3C(F)(F)F)c3ccccc31)OCCO2.
What is the InChIKey of (3S)-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-indol-2-one?
The InChIKey is XRZZNQSISXOTIO-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H20F3NO4/c1-31-20-13-22-21(32-10-11-33-22)12-17(20)23-16-7-3-5-9-19(16)29(24(23)30)14-15-6-2-4-8-18(15)25(26,27)28/h2-9,12-13,23H,10-11,14H2,1H3/t23-/m0/s1.
What are the key properties of (3S)-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-indol-2-one?
(3S)-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-indol-2-one has a molecular weight of 455.43 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[[2-(trifluoromethyl)phenyl]methyl]-3H-indol-2-one is sourced from PubChem (CID 143977189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).