(3Z)-3-[[3-[[(2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-cyclopentyloxy-1-ethylindol-2-one

C30H35NO4 — CID 70207987

IUPAC(3Z)-3-[[3-[[(2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-cyclopentyloxy-1-ethylindol-2-one
SMILESCCN1C(=O)/C(=C\c2ccc(OC)c(O[C@@H]3C[C@@H]4CCC3C4)c2)c2cc(OC3CCCC3)ccc21
InChIInChI=1S/C30H35NO4/c1-3-31-26-12-11-23(34-22-6-4-5-7-22)18-24(26)25(30(31)32)15-20-9-13-27(33-2)29(17-20)35-28-16-19-8-10-21(28)14-19/h9,11-13,15,17-19,21-22,28H,3-8,10,14,16H2,1-2H3/b25-15-/t19-,21?,28-/m1/s1
InChIKeyRJKSZTJUDWGOBZ-VDSRACPPSA-N
MW473.61 g/mol
LogP6.49
Rot. Bonds7

About (3Z)-3-[[3-[[(2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-cyclopentyloxy-1-ethylindol-2-one

(3Z)-3-[[3-[[(2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-cyclopentyloxy-1-ethylindol-2-one (PubChem CID 70207987) has the molecular formula C30H35NO4 and a molecular weight of 473.61 g/mol. Its IUPAC name is (3Z)-3-[[3-[[(2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-cyclopentyloxy-1-ethylindol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[3-[[(2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-cyclopentyloxy-1-ethylindol-2-one
PubChem CID70207987
Molecular FormulaC30H35NO4
Molecular Weight473.61 g/mol
Exact Mass473.26
IUPAC Name(3Z)-3-[[3-[[(2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-cyclopentyloxy-1-ethylindol-2-one
SMILESCCN1C(=O)/C(=C\c2ccc(OC)c(O[C@@H]3C[C@@H]4CCC3C4)c2)c2cc(OC3CCCC3)ccc21
InChIInChI=1S/C30H35NO4/c1-3-31-26-12-11-23(34-22-6-4-5-7-22)18-24(26)25(30(31)32)15-20-9-13-27(33-2)29(17-20)35-28-16-19-8-10-21(28)14-19/h9,11-13,15,17-19,21-22,28H,3-8,10,14,16H2,1-2H3/b25-15-/t19-,21?,28-/m1/s1
InChIKeyRJKSZTJUDWGOBZ-VDSRACPPSA-N
XLogP6.49
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (3Z)-3-[[3-[[(2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-cyclopentyloxy-1-ethylindol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[3-[[(2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-cyclopentyloxy-1-ethylindol-2-one?
The IUPAC name of (3Z)-3-[[3-[[(2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-cyclopentyloxy-1-ethylindol-2-one (CID 70207987) is (3Z)-3-[[3-[[(2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-cyclopentyloxy-1-ethylindol-2-one.
What is the SMILES notation for (3Z)-3-[[3-[[(2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-cyclopentyloxy-1-ethylindol-2-one?
The canonical SMILES for (3Z)-3-[[3-[[(2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-cyclopentyloxy-1-ethylindol-2-one is CCN1C(=O)/C(=C\c2ccc(OC)c(O[C@@H]3C[C@@H]4CCC3C4)c2)c2cc(OC3CCCC3)ccc21.
What is the InChIKey of (3Z)-3-[[3-[[(2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-cyclopentyloxy-1-ethylindol-2-one?
The InChIKey is RJKSZTJUDWGOBZ-VDSRACPPSA-N. The full InChI is InChI=1S/C30H35NO4/c1-3-31-26-12-11-23(34-22-6-4-5-7-22)18-24(26)25(30(31)32)15-20-9-13-27(33-2)29(17-20)35-28-16-19-8-10-21(28)14-19/h9,11-13,15,17-19,21-22,28H,3-8,10,14,16H2,1-2H3/b25-15-/t19-,21?,28-/m1/s1.
What are the key properties of (3Z)-3-[[3-[[(2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-cyclopentyloxy-1-ethylindol-2-one?
(3Z)-3-[[3-[[(2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-cyclopentyloxy-1-ethylindol-2-one has a molecular weight of 473.61 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[3-[[(2R,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-cyclopentyloxy-1-ethylindol-2-one is sourced from PubChem (CID 70207987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).