(3R)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one

C27H25NO5 — CID 1249734

IUPAC(3R)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one
SMILESCOc1ccc(OC)c(C(=O)C[C@]2(O)C(=O)N(C/C=C/c3ccccc3)c3ccccc32)c1
InChIInChI=1S/C27H25NO5/c1-32-20-14-15-25(33-2)21(17-20)24(29)18-27(31)22-12-6-7-13-23(22)28(26(27)30)16-8-11-19-9-4-3-5-10-19/h3-15,17,31H,16,18H2,1-2H3/b11-8+/t27-/m1/s1
InChIKeyBVTBTEOQSKIQDO-HWOQGQEBSA-N
MW443.50 g/mol
LogP4.22
Rot. Bonds8

About (3R)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one

(3R)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one (PubChem CID 1249734) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is (3R)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one.

Molecular Properties

Compound Name(3R)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one
PubChem CID1249734
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name(3R)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one
SMILESCOc1ccc(OC)c(C(=O)C[C@]2(O)C(=O)N(C/C=C/c3ccccc3)c3ccccc32)c1
InChIInChI=1S/C27H25NO5/c1-32-20-14-15-25(33-2)21(17-20)24(29)18-27(31)22-12-6-7-13-23(22)28(26(27)30)16-8-11-19-9-4-3-5-10-19/h3-15,17,31H,16,18H2,1-2H3/b11-8+/t27-/m1/s1
InChIKeyBVTBTEOQSKIQDO-HWOQGQEBSA-N
XLogP4.22
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one with MolForge

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Related Compounds

3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-[(E)-3-phenylprop-2-enyl]indol-2-one
CID 17131876
(3S)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 957706
(3R)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]indol-2-one
CID 95244802
(3R)-1-[(4-chlorophenyl)methyl]-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 1311083
(3S)-3-hydroxy-3-phenacyl-1-[(Z)-3-phenylprop-2-enyl]indol-2-one
CID 98392744
3-[2-(4-ethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one
CID 17131889
3-[2-(4-tert-butyl-2,6-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one
CID 17131897
ethyl 2-[(3S)-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]acetate
CID 1162613
3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one
CID 3399275
1-benzyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 3150812
3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-prop-2-enylindol-2-one
CID 3150787
3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 17078057

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one?
The IUPAC name of (3R)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one (CID 1249734) is (3R)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one.
What is the SMILES notation for (3R)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one?
The canonical SMILES for (3R)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one is COc1ccc(OC)c(C(=O)C[C@]2(O)C(=O)N(C/C=C/c3ccccc3)c3ccccc32)c1.
What is the InChIKey of (3R)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one?
The InChIKey is BVTBTEOQSKIQDO-HWOQGQEBSA-N. The full InChI is InChI=1S/C27H25NO5/c1-32-20-14-15-25(33-2)21(17-20)24(29)18-27(31)22-12-6-7-13-23(22)28(26(27)30)16-8-11-19-9-4-3-5-10-19/h3-15,17,31H,16,18H2,1-2H3/b11-8+/t27-/m1/s1.
What are the key properties of (3R)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one?
(3R)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one has a molecular weight of 443.50 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-[(E)-3-phenylprop-2-enyl]indol-2-one is sourced from PubChem (CID 1249734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).