3-hydroxy-3-(6-hydroxyspiro[3H-1-benzofuran-2,1'-cyclopropane]-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one

C24H18F3NO5 — CID 123524689

IUPAC3-hydroxy-3-(6-hydroxyspiro[3H-1-benzofuran-2,1'-cyclopropane]-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
SMILESO=C1N(Cc2ccc(C(F)(F)F)o2)c2ccccc2C1(O)c1cc2c(cc1O)OC1(CC1)C2
InChIInChI=1S/C24H18F3NO5/c25-24(26,27)20-6-5-14(32-20)12-28-17-4-2-1-3-15(17)23(31,21(28)30)16-9-13-11-22(7-8-22)33-19(13)10-18(16)29/h1-6,9-10,29,31H,7-8,11-12H2
InChIKeySEPVROZIWQWMSR-UHFFFAOYSA-N
MW457.40 g/mol
LogP4.25
Rot. Bonds3

About 3-hydroxy-3-(6-hydroxyspiro[3H-1-benzofuran-2,1'-cyclopropane]-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one

3-hydroxy-3-(6-hydroxyspiro[3H-1-benzofuran-2,1'-cyclopropane]-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one (PubChem CID 123524689) has the molecular formula C24H18F3NO5 and a molecular weight of 457.40 g/mol. Its IUPAC name is 3-hydroxy-3-(6-hydroxyspiro[3H-1-benzofuran-2,1'-cyclopropane]-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one.

Molecular Properties

Compound Name3-hydroxy-3-(6-hydroxyspiro[3H-1-benzofuran-2,1'-cyclopropane]-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
PubChem CID123524689
Molecular FormulaC24H18F3NO5
Molecular Weight457.40 g/mol
Exact Mass457.11
IUPAC Name3-hydroxy-3-(6-hydroxyspiro[3H-1-benzofuran-2,1'-cyclopropane]-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one
SMILESO=C1N(Cc2ccc(C(F)(F)F)o2)c2ccccc2C1(O)c1cc2c(cc1O)OC1(CC1)C2
InChIInChI=1S/C24H18F3NO5/c25-24(26,27)20-6-5-14(32-20)12-28-17-4-2-1-3-15(17)23(31,21(28)30)16-9-13-11-22(7-8-22)33-19(13)10-18(16)29/h1-6,9-10,29,31H,7-8,11-12H2
InChIKeySEPVROZIWQWMSR-UHFFFAOYSA-N
XLogP4.25
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.40
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(6-hydroxyspiro[3H-1-benzofuran-2,1'-cyclopropane]-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
The IUPAC name of 3-hydroxy-3-(6-hydroxyspiro[3H-1-benzofuran-2,1'-cyclopropane]-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one (CID 123524689) is 3-hydroxy-3-(6-hydroxyspiro[3H-1-benzofuran-2,1'-cyclopropane]-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one.
What is the SMILES notation for 3-hydroxy-3-(6-hydroxyspiro[3H-1-benzofuran-2,1'-cyclopropane]-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
The canonical SMILES for 3-hydroxy-3-(6-hydroxyspiro[3H-1-benzofuran-2,1'-cyclopropane]-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one is O=C1N(Cc2ccc(C(F)(F)F)o2)c2ccccc2C1(O)c1cc2c(cc1O)OC1(CC1)C2.
What is the InChIKey of 3-hydroxy-3-(6-hydroxyspiro[3H-1-benzofuran-2,1'-cyclopropane]-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
The InChIKey is SEPVROZIWQWMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO5/c25-24(26,27)20-6-5-14(32-20)12-28-17-4-2-1-3-15(17)23(31,21(28)30)16-9-13-11-22(7-8-22)33-19(13)10-18(16)29/h1-6,9-10,29,31H,7-8,11-12H2.
What are the key properties of 3-hydroxy-3-(6-hydroxyspiro[3H-1-benzofuran-2,1'-cyclopropane]-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one?
3-hydroxy-3-(6-hydroxyspiro[3H-1-benzofuran-2,1'-cyclopropane]-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one has a molecular weight of 457.40 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(6-hydroxyspiro[3H-1-benzofuran-2,1'-cyclopropane]-5-yl)-1-[[5-(trifluoromethyl)furan-2-yl]methyl]indol-2-one is sourced from PubChem (CID 123524689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).