(E)-2-(3-hydroxy-4-oxo-7,12-dihydro-6H-indolo[2,3-a]quinolizin-2-yl)but-2-enal

C19H16N2O3 — CID 155520886

IUPAC(E)-2-(3-hydroxy-4-oxo-7,12-dihydro-6H-indolo[2,3-a]quinolizin-2-yl)but-2-enal
SMILESC/C=C(/C=O)c1cc2n(c(=O)c1O)CCc1c-2[nH]c2ccccc12
InChIInChI=1S/C19H16N2O3/c1-2-11(10-22)14-9-16-17-13(7-8-21(16)19(24)18(14)23)12-5-3-4-6-15(12)20-17/h2-6,9-10,20,23H,7-8H2,1H3/b11-2-
InChIKeySSXJDMGJJARZQV-FUQNDXKWSA-N
MW320.35 g/mol
LogP2.86
Rot. Bonds2

About (E)-2-(3-hydroxy-4-oxo-7,12-dihydro-6H-indolo[2,3-a]quinolizin-2-yl)but-2-enal

(E)-2-(3-hydroxy-4-oxo-7,12-dihydro-6H-indolo[2,3-a]quinolizin-2-yl)but-2-enal (PubChem CID 155520886) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is (E)-2-(3-hydroxy-4-oxo-7,12-dihydro-6H-indolo[2,3-a]quinolizin-2-yl)but-2-enal.

Molecular Properties

Compound Name(E)-2-(3-hydroxy-4-oxo-7,12-dihydro-6H-indolo[2,3-a]quinolizin-2-yl)but-2-enal
PubChem CID155520886
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name(E)-2-(3-hydroxy-4-oxo-7,12-dihydro-6H-indolo[2,3-a]quinolizin-2-yl)but-2-enal
SMILESC/C=C(/C=O)c1cc2n(c(=O)c1O)CCc1c-2[nH]c2ccccc12
InChIInChI=1S/C19H16N2O3/c1-2-11(10-22)14-9-16-17-13(7-8-21(16)19(24)18(14)23)12-5-3-4-6-15(12)20-17/h2-6,9-10,20,23H,7-8H2,1H3/b11-2-
InChIKeySSXJDMGJJARZQV-FUQNDXKWSA-N
XLogP2.86
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-(3-hydroxy-4-oxo-7,12-dihydro-6H-indolo[2,3-a]quinolizin-2-yl)but-2-enal with MolForge

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Related Compounds

16-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-19-carbaldehyde
CID 5320036
6-methyl-9-oxo-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),5,14,16,18-heptaene-5-carbaldehyde
CID 71545910
(4E,5E)-4,5-di(ethylidene)-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,11,13,15-pentaen-6-one
CID 167237946
19-ethenyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),18-heptaene-14,16-dione
CID 5324480
19-[(1R)-1-methoxyethyl]-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
CID 100931764
6-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
CID 136734737
2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 83756423
5-benzyl-5,10,20-triazapentacyclo[11.7.0.02,10.03,7.014,19]icosa-1(13),2,7,14,16,18-hexaene-4,6,9-trione
CID 102385556
(2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,4-dihydrocyclopenta[b]indol-3-one
CID 90667038
1-(1-ethyl-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)ethanone
CID 73294070
2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylic acid
CID 90862980
2-methyl-4-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)isoquinolin-1-one
CID 46981603

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-hydroxy-4-oxo-7,12-dihydro-6H-indolo[2,3-a]quinolizin-2-yl)but-2-enal?
The IUPAC name of (E)-2-(3-hydroxy-4-oxo-7,12-dihydro-6H-indolo[2,3-a]quinolizin-2-yl)but-2-enal (CID 155520886) is (E)-2-(3-hydroxy-4-oxo-7,12-dihydro-6H-indolo[2,3-a]quinolizin-2-yl)but-2-enal.
What is the SMILES notation for (E)-2-(3-hydroxy-4-oxo-7,12-dihydro-6H-indolo[2,3-a]quinolizin-2-yl)but-2-enal?
The canonical SMILES for (E)-2-(3-hydroxy-4-oxo-7,12-dihydro-6H-indolo[2,3-a]quinolizin-2-yl)but-2-enal is C/C=C(/C=O)c1cc2n(c(=O)c1O)CCc1c-2[nH]c2ccccc12.
What is the InChIKey of (E)-2-(3-hydroxy-4-oxo-7,12-dihydro-6H-indolo[2,3-a]quinolizin-2-yl)but-2-enal?
The InChIKey is SSXJDMGJJARZQV-FUQNDXKWSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-2-11(10-22)14-9-16-17-13(7-8-21(16)19(24)18(14)23)12-5-3-4-6-15(12)20-17/h2-6,9-10,20,23H,7-8H2,1H3/b11-2-.
What are the key properties of (E)-2-(3-hydroxy-4-oxo-7,12-dihydro-6H-indolo[2,3-a]quinolizin-2-yl)but-2-enal?
(E)-2-(3-hydroxy-4-oxo-7,12-dihydro-6H-indolo[2,3-a]quinolizin-2-yl)but-2-enal has a molecular weight of 320.35 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-hydroxy-4-oxo-7,12-dihydro-6H-indolo[2,3-a]quinolizin-2-yl)but-2-enal is sourced from PubChem (CID 155520886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).