(3S)-3-(6-phenylmethoxy-1,3-benzodioxol-5-yl)-3-(phenylmethoxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one

C36H28F3NO6 — CID 86699455

IUPAC(3S)-3-(6-phenylmethoxy-1,3-benzodioxol-5-yl)-3-(phenylmethoxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
SMILESO=C1N(Cc2ccc(C(F)(F)F)o2)c2ccccc2[C@@]1(COCc1ccccc1)c1cc2c(cc1OCc1ccccc1)OCO2
InChIInChI=1S/C36H28F3NO6/c37-36(38,39)33-16-15-26(46-33)19-40-29-14-8-7-13-27(29)35(34(40)41,22-42-20-24-9-3-1-4-10-24)28-17-31-32(45-23-44-31)18-30(28)43-21-25-11-5-2-6-12-25/h1-18H,19-23H2/t35-/m0/s1
InChIKeyMQFTXPVDQFWTFL-DHUJRADRSA-N
MW627.62 g/mol
LogP7.66
Rot. Bonds10

About (3S)-3-(6-phenylmethoxy-1,3-benzodioxol-5-yl)-3-(phenylmethoxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one

(3S)-3-(6-phenylmethoxy-1,3-benzodioxol-5-yl)-3-(phenylmethoxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one (PubChem CID 86699455) has the molecular formula C36H28F3NO6 and a molecular weight of 627.62 g/mol. Its IUPAC name is (3S)-3-(6-phenylmethoxy-1,3-benzodioxol-5-yl)-3-(phenylmethoxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one.

Molecular Properties

Compound Name(3S)-3-(6-phenylmethoxy-1,3-benzodioxol-5-yl)-3-(phenylmethoxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
PubChem CID86699455
Molecular FormulaC36H28F3NO6
Molecular Weight627.62 g/mol
Exact Mass627.19
IUPAC Name(3S)-3-(6-phenylmethoxy-1,3-benzodioxol-5-yl)-3-(phenylmethoxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
SMILESO=C1N(Cc2ccc(C(F)(F)F)o2)c2ccccc2[C@@]1(COCc1ccccc1)c1cc2c(cc1OCc1ccccc1)OCO2
InChIInChI=1S/C36H28F3NO6/c37-36(38,39)33-16-15-26(46-33)19-40-29-14-8-7-13-27(29)35(34(40)41,22-42-20-24-9-3-1-4-10-24)28-17-31-32(45-23-44-31)18-30(28)43-21-25-11-5-2-6-12-25/h1-18H,19-23H2/t35-/m0/s1
InChIKeyMQFTXPVDQFWTFL-DHUJRADRSA-N
XLogP7.66
TPSA70.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.62
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
CID 123841269
1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 51357549
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yloxymethyl)-3-methyl-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
CID 118123537
3-hydroxy-3-(6-hydroxy-[1,3]dioxolo[4,5-b]pyridin-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
CID 68710369
4'-methyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59263526
6,7-diethoxy-2,2-dimethyl-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[3H-chromene-4,3'-indole]-2'-one
CID 56967168
5-fluoro-3-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
CID 58872541
6-fluoro-5-methoxy-1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2H-1-benzofuran-3,3'-indole]-2'-one
CID 59352139
1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2,3,6,7-tetrahydrofuro[3,2-g]chromene-5,3'-indole]-2'-one
CID 46195425
6-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[2,3-dihydro-[1,4]dioxino[2,3-f]indole-8,8'-3,7-dihydro-2H-furo[2,3-g][1,4]benzodioxine]-7-one
CID 59352361
3-[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzodioxol-5-yl]-1-[[5-(trifluoromethyl)furan-2-yl]methyl]-3H-indol-2-one
CID 134938813
1'-[[5-(trifluoromethyl)furan-2-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-[1,2]thiazolo[4,3-b]pyridine] 2'-oxide
CID 91303354

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6-phenylmethoxy-1,3-benzodioxol-5-yl)-3-(phenylmethoxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
The IUPAC name of (3S)-3-(6-phenylmethoxy-1,3-benzodioxol-5-yl)-3-(phenylmethoxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one (CID 86699455) is (3S)-3-(6-phenylmethoxy-1,3-benzodioxol-5-yl)-3-(phenylmethoxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one.
What is the SMILES notation for (3S)-3-(6-phenylmethoxy-1,3-benzodioxol-5-yl)-3-(phenylmethoxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
The canonical SMILES for (3S)-3-(6-phenylmethoxy-1,3-benzodioxol-5-yl)-3-(phenylmethoxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one is O=C1N(Cc2ccc(C(F)(F)F)o2)c2ccccc2[C@@]1(COCc1ccccc1)c1cc2c(cc1OCc1ccccc1)OCO2.
What is the InChIKey of (3S)-3-(6-phenylmethoxy-1,3-benzodioxol-5-yl)-3-(phenylmethoxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
The InChIKey is MQFTXPVDQFWTFL-DHUJRADRSA-N. The full InChI is InChI=1S/C36H28F3NO6/c37-36(38,39)33-16-15-26(46-33)19-40-29-14-8-7-13-27(29)35(34(40)41,22-42-20-24-9-3-1-4-10-24)28-17-31-32(45-23-44-31)18-30(28)43-21-25-11-5-2-6-12-25/h1-18H,19-23H2/t35-/m0/s1.
What are the key properties of (3S)-3-(6-phenylmethoxy-1,3-benzodioxol-5-yl)-3-(phenylmethoxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
(3S)-3-(6-phenylmethoxy-1,3-benzodioxol-5-yl)-3-(phenylmethoxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one has a molecular weight of 627.62 g/mol, XLogP of 7.66, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(6-phenylmethoxy-1,3-benzodioxol-5-yl)-3-(phenylmethoxymethyl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one is sourced from PubChem (CID 86699455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).