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

C21H21N3O3 — CID 5331092

IUPAC1-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one
SMILESO=C1Nc2cccc(C3CCNCC3)c2/C1=C/c1[nH]cc2c1CCOC2=O
InChIInChI=1S/C21H21N3O3/c25-20-15(10-18-14-6-9-27-21(26)16(14)11-23-18)19-13(2-1-3-17(19)24-20)12-4-7-22-8-5-12/h1-3,10-12,22-23H,4-9H2,(H,24,25)/b15-10-
InChIKeyGHRJDUDIROBWRM-GDNBJRDFSA-N
MW363.42 g/mol
LogP2.69
Rot. Bonds2

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

1-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one (PubChem CID 5331092) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name1-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one
PubChem CID5331092
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name1-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one
SMILESO=C1Nc2cccc(C3CCNCC3)c2/C1=C/c1[nH]cc2c1CCOC2=O
InChIInChI=1S/C21H21N3O3/c25-20-15(10-18-14-6-9-27-21(26)16(14)11-23-18)19-13(2-1-3-17(19)24-20)12-4-7-22-8-5-12/h1-3,10-12,22-23H,4-9H2,(H,24,25)/b15-10-
InChIKeyGHRJDUDIROBWRM-GDNBJRDFSA-N
XLogP2.69
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 656665
Tropisetron hydrochloride
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SB 203186
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(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
Nortropisetron
CID 10199314
(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
(3Z)-2-oxo-3-({4-oxo-2H,4H,6H,7H-pyrano[3,4-c]pyrrol-1-yl}methylidene)-N-(propan-2-yl)-2,3-dihydro-1H-indole-5-sulfonamide
CID 5331084
(3Z)-N,N-dimethyl-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 5331085
(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

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one?
The IUPAC name of 1-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one (CID 5331092) is 1-[(Z)-(2-oxo-4-piperidin-4-yl-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-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one?
The canonical SMILES for 1-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one is O=C1Nc2cccc(C3CCNCC3)c2/C1=C/c1[nH]cc2c1CCOC2=O.
What is the InChIKey of 1-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one?
The InChIKey is GHRJDUDIROBWRM-GDNBJRDFSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-20-15(10-18-14-6-9-27-21(26)16(14)11-23-18)19-13(2-1-3-17(19)24-20)12-4-7-22-8-5-12/h1-3,10-12,22-23H,4-9H2,(H,24,25)/b15-10-.
What are the key properties of 1-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one?
1-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one has a molecular weight of 363.42 g/mol, XLogP of 2.69, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-6,7-dihydro-2H-pyrano[3,4-c]pyrrol-4-one is sourced from PubChem (CID 5331092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).