(3Z)-3-(3-butyl-1-oxoisochromen-4-ylidene)-1-methylindol-2-one

C22H21NO3 — CID 102297607

IUPAC(3Z)-3-(3-butyl-1-oxoisochromen-4-ylidene)-1-methylindol-2-one
SMILESCCCCC1OC(=O)c2ccccc2/C1=C1/C(=O)N(C)c2ccccc21
InChIInChI=1S/C22H21NO3/c1-3-4-13-18-19(14-9-5-6-10-15(14)22(25)26-18)20-16-11-7-8-12-17(16)23(2)21(20)24/h5-12,18H,3-4,13H2,1-2H3/b20-19-
InChIKeyQEDKJIUYBMUJPQ-VXPUYCOJSA-N
MW347.41 g/mol
LogP4.30
Rot. Bonds3

About (3Z)-3-(3-butyl-1-oxoisochromen-4-ylidene)-1-methylindol-2-one

(3Z)-3-(3-butyl-1-oxoisochromen-4-ylidene)-1-methylindol-2-one (PubChem CID 102297607) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is (3Z)-3-(3-butyl-1-oxoisochromen-4-ylidene)-1-methylindol-2-one.

Molecular Properties

Compound Name(3Z)-3-(3-butyl-1-oxoisochromen-4-ylidene)-1-methylindol-2-one
PubChem CID102297607
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name(3Z)-3-(3-butyl-1-oxoisochromen-4-ylidene)-1-methylindol-2-one
SMILESCCCCC1OC(=O)c2ccccc2/C1=C1/C(=O)N(C)c2ccccc21
InChIInChI=1S/C22H21NO3/c1-3-4-13-18-19(14-9-5-6-10-15(14)22(25)26-18)20-16-11-7-8-12-17(16)23(2)21(20)24/h5-12,18H,3-4,13H2,1-2H3/b20-19-
InChIKeyQEDKJIUYBMUJPQ-VXPUYCOJSA-N
XLogP4.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 102297610
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CID 44517986
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4-methylidene-3-octylisochromen-1-one
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4-benzyl-2-butyl-3-iodo-2H-furan-5-one
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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(3-butyl-1-oxoisochromen-4-ylidene)-1-methylindol-2-one?
The IUPAC name of (3Z)-3-(3-butyl-1-oxoisochromen-4-ylidene)-1-methylindol-2-one (CID 102297607) is (3Z)-3-(3-butyl-1-oxoisochromen-4-ylidene)-1-methylindol-2-one.
What is the SMILES notation for (3Z)-3-(3-butyl-1-oxoisochromen-4-ylidene)-1-methylindol-2-one?
The canonical SMILES for (3Z)-3-(3-butyl-1-oxoisochromen-4-ylidene)-1-methylindol-2-one is CCCCC1OC(=O)c2ccccc2/C1=C1/C(=O)N(C)c2ccccc21.
What is the InChIKey of (3Z)-3-(3-butyl-1-oxoisochromen-4-ylidene)-1-methylindol-2-one?
The InChIKey is QEDKJIUYBMUJPQ-VXPUYCOJSA-N. The full InChI is InChI=1S/C22H21NO3/c1-3-4-13-18-19(14-9-5-6-10-15(14)22(25)26-18)20-16-11-7-8-12-17(16)23(2)21(20)24/h5-12,18H,3-4,13H2,1-2H3/b20-19-.
What are the key properties of (3Z)-3-(3-butyl-1-oxoisochromen-4-ylidene)-1-methylindol-2-one?
(3Z)-3-(3-butyl-1-oxoisochromen-4-ylidene)-1-methylindol-2-one has a molecular weight of 347.41 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(3-butyl-1-oxoisochromen-4-ylidene)-1-methylindol-2-one is sourced from PubChem (CID 102297607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).