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

C25H27NO4 — CID 15818837

IUPAC(3Z)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-methoxy-1-methylindol-2-one
SMILESCOc1ccc2c(c1)/C(=C/c1ccc(OC)c(O[C@H]3C[C@@H]4CC[C@H]3C4)c1)C(=O)N2C
InChIInChI=1S/C25H27NO4/c1-26-21-8-7-18(28-2)14-19(21)20(25(26)27)11-16-5-9-22(29-3)24(13-16)30-23-12-15-4-6-17(23)10-15/h5,7-9,11,13-15,17,23H,4,6,10,12H2,1-3H3/b20-11-/t15-,17+,23+/m1/s1
InChIKeyJVQIJLBCMOVOHW-MPQRVAHYSA-N
MW405.49 g/mol
LogP4.79
Rot. Bonds5

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

(3Z)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-methoxy-1-methylindol-2-one (PubChem CID 15818837) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is (3Z)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-methoxy-1-methylindol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-methoxy-1-methylindol-2-one
PubChem CID15818837
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name(3Z)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-methoxy-1-methylindol-2-one
SMILESCOc1ccc2c(c1)/C(=C/c1ccc(OC)c(O[C@H]3C[C@@H]4CC[C@H]3C4)c1)C(=O)N2C
InChIInChI=1S/C25H27NO4/c1-26-21-8-7-18(28-2)14-19(21)20(25(26)27)11-16-5-9-22(29-3)24(13-16)30-23-12-15-4-6-17(23)10-15/h5,7-9,11,13-15,17,23H,4,6,10,12H2,1-3H3/b20-11-/t15-,17+,23+/m1/s1
InChIKeyJVQIJLBCMOVOHW-MPQRVAHYSA-N
XLogP4.79
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.79
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-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-methoxy-1-methylindol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-methoxy-1-methylindol-2-one?
The IUPAC name of (3Z)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-methoxy-1-methylindol-2-one (CID 15818837) is (3Z)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-methoxy-1-methylindol-2-one.
What is the SMILES notation for (3Z)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-methoxy-1-methylindol-2-one?
The canonical SMILES for (3Z)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-methoxy-1-methylindol-2-one is COc1ccc2c(c1)/C(=C/c1ccc(OC)c(O[C@H]3C[C@@H]4CC[C@H]3C4)c1)C(=O)N2C.
What is the InChIKey of (3Z)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-methoxy-1-methylindol-2-one?
The InChIKey is JVQIJLBCMOVOHW-MPQRVAHYSA-N. The full InChI is InChI=1S/C25H27NO4/c1-26-21-8-7-18(28-2)14-19(21)20(25(26)27)11-16-5-9-22(29-3)24(13-16)30-23-12-15-4-6-17(23)10-15/h5,7-9,11,13-15,17,23H,4,6,10,12H2,1-3H3/b20-11-/t15-,17+,23+/m1/s1.
What are the key properties of (3Z)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-methoxy-1-methylindol-2-one?
(3Z)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-methoxy-1-methylindol-2-one has a molecular weight of 405.49 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-5-methoxy-1-methylindol-2-one is sourced from PubChem (CID 15818837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).