(3Z)-1-benzyl-3-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]indol-2-one

C25H21NO2 — CID 122182255

IUPAC(3Z)-1-benzyl-3-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]indol-2-one
SMILESCOc1ccc(/C=C/C=C2\C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C25H21NO2/c1-28-21-16-14-19(15-17-21)10-7-12-23-22-11-5-6-13-24(22)26(25(23)27)18-20-8-3-2-4-9-20/h2-17H,18H2,1H3/b10-7+,23-12-
InChIKeyPPISZIMXPLLQGN-MLDDFNBGSA-N
MW367.45 g/mol
LogP5.34
Rot. Bonds5

About (3Z)-1-benzyl-3-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]indol-2-one

(3Z)-1-benzyl-3-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]indol-2-one (PubChem CID 122182255) has the molecular formula C25H21NO2 and a molecular weight of 367.45 g/mol. Its IUPAC name is (3Z)-1-benzyl-3-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]indol-2-one.

Molecular Properties

Compound Name(3Z)-1-benzyl-3-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]indol-2-one
PubChem CID122182255
Molecular FormulaC25H21NO2
Molecular Weight367.45 g/mol
Exact Mass367.16
IUPAC Name(3Z)-1-benzyl-3-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]indol-2-one
SMILESCOc1ccc(/C=C/C=C2\C(=O)N(Cc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C25H21NO2/c1-28-21-16-14-19(15-17-21)10-7-12-23-22-11-5-6-13-24(22)26(25(23)27)18-20-8-3-2-4-9-20/h2-17H,18H2,1H3/b10-7+,23-12-
InChIKeyPPISZIMXPLLQGN-MLDDFNBGSA-N
XLogP5.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-benzyl-3-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]indol-2-one?
The IUPAC name of (3Z)-1-benzyl-3-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]indol-2-one (CID 122182255) is (3Z)-1-benzyl-3-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]indol-2-one.
What is the SMILES notation for (3Z)-1-benzyl-3-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]indol-2-one?
The canonical SMILES for (3Z)-1-benzyl-3-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]indol-2-one is COc1ccc(/C=C/C=C2\C(=O)N(Cc3ccccc3)c3ccccc32)cc1.
What is the InChIKey of (3Z)-1-benzyl-3-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]indol-2-one?
The InChIKey is PPISZIMXPLLQGN-MLDDFNBGSA-N. The full InChI is InChI=1S/C25H21NO2/c1-28-21-16-14-19(15-17-21)10-7-12-23-22-11-5-6-13-24(22)26(25(23)27)18-20-8-3-2-4-9-20/h2-17H,18H2,1H3/b10-7+,23-12-.
What are the key properties of (3Z)-1-benzyl-3-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]indol-2-one?
(3Z)-1-benzyl-3-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]indol-2-one has a molecular weight of 367.45 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-benzyl-3-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]indol-2-one is sourced from PubChem (CID 122182255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).