1-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one

C16H11ClN2O3 — CID 5331088

IUPAC1-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one
SMILESO=C1Nc2ccc(Cl)cc2/C1=C/c1[nH]cc2c1CCOC2=O
InChIInChI=1S/C16H11ClN2O3/c17-8-1-2-13-10(5-8)11(15(20)19-13)6-14-9-3-4-22-16(21)12(9)7-18-14/h1-2,5-7,18H,3-4H2,(H,19,20)/b11-6-
InChIKeyPMMLCFGXGRUZOU-WDZFZDKYSA-N
MW314.73 g/mol
LogP2.87
Rot. Bonds1

About 1-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one

1-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one (PubChem CID 5331088) has the molecular formula C16H11ClN2O3 and a molecular weight of 314.73 g/mol. Its IUPAC name is 1-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name1-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one
PubChem CID5331088
Molecular FormulaC16H11ClN2O3
Molecular Weight314.73 g/mol
Exact Mass314.05
IUPAC Name1-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one
SMILESO=C1Nc2ccc(Cl)cc2/C1=C/c1[nH]cc2c1CCOC2=O
InChIInChI=1S/C16H11ClN2O3/c17-8-1-2-13-10(5-8)11(15(20)19-13)6-14-9-3-4-22-16(21)12(9)7-18-14/h1-2,5-7,18H,3-4H2,(H,19,20)/b11-6-
InChIKeyPMMLCFGXGRUZOU-WDZFZDKYSA-N
XLogP2.87
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 52.87
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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Launch Full Analysis

Related Compounds

(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
(3Z)-2-oxo-3-({4-oxo-2H,4H,6H,7H-pyrano[3,4-c]pyrrol-1-yl}methylidene)-2,3-dihydro-1H-indole-5-carboxylic acid
CID 5331086
(3Z)-5-fluoro-3-({4-oxo-2H,4H,6H,7H-pyrano[3,4-c]pyrrol-1-yl}methylidene)-2,3-dihydro-1H-indol-2-one
CID 5331087
Pyrrollylactone indolinone driv. 15i
CID 5331089
Pyrrollylactone indolinone driv. 15j
CID 5331090
(3Z)-4-(2-hydroxyethyl)-3-({4-oxo-2H,4H,6H,7H-pyrano[3,4-c]pyrrol-1-yl}methylidene)-2,3-dihydro-1H-indol-2-one
CID 5331091
(3Z)-3-({4-oxo-2H,4H,6H,7H-pyrano[3,4-c]pyrrol-1-yl}methylidene)-4-(piperidin-4-yl)-2,3-dihydro-1H-indol-2-one
CID 5331092
Pyrrollylactone indolinone driv. 15n
CID 5331094
(6-chloro-1H-indol-3-yl)-spiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-ylmethanone
CID 25001929
ethyl 4-methyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 10613858
ethyl 4-methyl-5-[(E)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 44333715
Quinuclidin-4-ylmethyl 5-chloro-1H-indole-3-carboxylate
CID 25234271

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one?
The IUPAC name of 1-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one (CID 5331088) is 1-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one.
What is the SMILES notation for 1-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one?
The canonical SMILES for 1-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one is O=C1Nc2ccc(Cl)cc2/C1=C/c1[nH]cc2c1CCOC2=O.
What is the InChIKey of 1-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one?
The InChIKey is PMMLCFGXGRUZOU-WDZFZDKYSA-N. The full InChI is InChI=1S/C16H11ClN2O3/c17-8-1-2-13-10(5-8)11(15(20)19-13)6-14-9-3-4-22-16(21)12(9)7-18-14/h1-2,5-7,18H,3-4H2,(H,19,20)/b11-6-.
What are the key properties of 1-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one?
1-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one has a molecular weight of 314.73 g/mol, XLogP of 2.87, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one is sourced from PubChem (CID 5331088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).