1-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one

C22H16N2O3 — CID 5331094

IUPAC1-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one
SMILESO=C1Nc2cc(-c3ccccc3)ccc2/C1=C/c1[nH]cc2c1CCOC2=O
InChIInChI=1S/C22H16N2O3/c25-21-17(11-19-16-8-9-27-22(26)18(16)12-23-19)15-7-6-14(10-20(15)24-21)13-4-2-1-3-5-13/h1-7,10-12,23H,8-9H2,(H,24,25)/b17-11-
InChIKeyIBBDZRORXASUQY-BOPFTXTBSA-N
MW356.38 g/mol
LogP3.89
Rot. Bonds2

About 1-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one

1-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one (PubChem CID 5331094) has the molecular formula C22H16N2O3 and a molecular weight of 356.38 g/mol. Its IUPAC name is 1-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name1-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one
PubChem CID5331094
Molecular FormulaC22H16N2O3
Molecular Weight356.38 g/mol
Exact Mass356.12
IUPAC Name1-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one
SMILESO=C1Nc2cc(-c3ccccc3)ccc2/C1=C/c1[nH]cc2c1CCOC2=O
InChIInChI=1S/C22H16N2O3/c25-21-17(11-19-16-8-9-27-22(26)18(16)12-23-19)15-7-6-14(10-20(15)24-21)13-4-2-1-3-5-13/h1-7,10-12,23H,8-9H2,(H,24,25)/b17-11-
InChIKeyIBBDZRORXASUQY-BOPFTXTBSA-N
XLogP3.89
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tropisetron
CID 656665
Methyl indole-3-carboxylate
CID 589098
Tropisetron hydrochloride
CID 656664
SB 203186
CID 3272300
(3-endo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylic acid ester monohydrochloride
CID 9818540
8-Methyl-8-azabicyclo(3.2.1)octan-3-yl 1H-indole-3-carboxylate
CID 5595
1-Piperidinylethyl-1H-indole-3-carboxylate hydrochloride
CID 9926639
Ethyl Indole-3-carboxylate
CID 247965
Nortropisetron
CID 10199314
(3Z)-5-methoxy-3-({4-oxo-2H,4H,6H,7H-pyrano[3,4-c]pyrrol-1-yl}methylidene)-2,3-dihydro-1H-indol-2-one
CID 5331081
(3Z)-N-methyl-2-oxo-3-({4-oxo-2H,4H,6H,7H-pyrano[3,4-c]pyrrol-1-yl}methylidene)-2,3-dihydro-1H-indole-5-sulfonamide
CID 5331082
(3Z)-2-oxo-3-({4-oxo-2H,4H,6H,7H-pyrano[3,4-c]pyrrol-1-yl}methylidene)-2,3-dihydro-1H-indole-5-sulfonamide
CID 5331083

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one?
The IUPAC name of 1-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one (CID 5331094) is 1-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one.
What is the SMILES notation for 1-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one?
The canonical SMILES for 1-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one is O=C1Nc2cc(-c3ccccc3)ccc2/C1=C/c1[nH]cc2c1CCOC2=O.
What is the InChIKey of 1-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one?
The InChIKey is IBBDZRORXASUQY-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H16N2O3/c25-21-17(11-19-16-8-9-27-22(26)18(16)12-23-19)15-7-6-14(10-20(15)24-21)13-4-2-1-3-5-13/h1-7,10-12,23H,8-9H2,(H,24,25)/b17-11-.
What are the key properties of 1-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one?
1-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one has a molecular weight of 356.38 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one is sourced from PubChem (CID 5331094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).