(3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-5-methyl-1H-indol-2-one

C19H17NO3 — CID 112979062

IUPAC(3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-5-methyl-1H-indol-2-one
SMILESCc1ccc2c(c1)/C(=C\c1ccc3c(c1)OCCCO3)C(=O)N2
InChIInChI=1S/C19H17NO3/c1-12-3-5-16-14(9-12)15(19(21)20-16)10-13-4-6-17-18(11-13)23-8-2-7-22-17/h3-6,9-11H,2,7-8H2,1H3,(H,20,21)/b15-10+
InChIKeyBUVPJUMVDFCHEH-XNTDXEJSSA-N
MW307.35 g/mol
LogP3.65
Rot. Bonds1

About (3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-5-methyl-1H-indol-2-one

(3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-5-methyl-1H-indol-2-one (PubChem CID 112979062) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is (3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-5-methyl-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-5-methyl-1H-indol-2-one
PubChem CID112979062
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name(3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-5-methyl-1H-indol-2-one
SMILESCc1ccc2c(c1)/C(=C\c1ccc3c(c1)OCCCO3)C(=O)N2
InChIInChI=1S/C19H17NO3/c1-12-3-5-16-14(9-12)15(19(21)20-16)10-13-4-6-17-18(11-13)23-8-2-7-22-17/h3-6,9-11H,2,7-8H2,1H3,(H,20,21)/b15-10+
InChIKeyBUVPJUMVDFCHEH-XNTDXEJSSA-N
XLogP3.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.65
H-Bond Donors ≤ 51
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

(3E)-3-[(4-fluorophenyl)methylidene]-5-methyl-1H-indol-2-one
CID 92958265
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1H-indol-2-one
CID 964069
(3E)-3-[(3-bromophenyl)methylidene]-5-methyl-1H-indol-2-one
CID 112979057
3-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-5-fluoro-1H-indol-2-one
CID 54022737
5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)imidazolidine-2,4-dione
CID 4298348
(3Z)-5-bromo-3-[(4-methylphenyl)methylidene]-1H-indol-2-one
CID 6923929
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chloro-1H-indol-2-one
CID 2487183
(3E)-5-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 92962049
(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6957475
(3E)-3-[(3-ethoxyphenyl)methylidene]-5-methyl-1H-indol-2-one
CID 112979053
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 2337495
(3E)-5-methyl-3-[(N-methylanilino)methylidene]-1H-indol-2-one
CID 113196655

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-5-methyl-1H-indol-2-one?
The IUPAC name of (3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-5-methyl-1H-indol-2-one (CID 112979062) is (3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-5-methyl-1H-indol-2-one.
What is the SMILES notation for (3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-5-methyl-1H-indol-2-one?
The canonical SMILES for (3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-5-methyl-1H-indol-2-one is Cc1ccc2c(c1)/C(=C\c1ccc3c(c1)OCCCO3)C(=O)N2.
What is the InChIKey of (3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-5-methyl-1H-indol-2-one?
The InChIKey is BUVPJUMVDFCHEH-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H17NO3/c1-12-3-5-16-14(9-12)15(19(21)20-16)10-13-4-6-17-18(11-13)23-8-2-7-22-17/h3-6,9-11H,2,7-8H2,1H3,(H,20,21)/b15-10+.
What are the key properties of (3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-5-methyl-1H-indol-2-one?
(3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-5-methyl-1H-indol-2-one has a molecular weight of 307.35 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-5-methyl-1H-indol-2-one is sourced from PubChem (CID 112979062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).