3-(2-hydroxy-5-methylbenzoyl)-1-methyl-7,12-dihydro-6H-indolo[2,3-a]quinolizine-12b-carbaldehyde

C25H22N2O3 — CID 89284175

IUPAC3-(2-hydroxy-5-methylbenzoyl)-1-methyl-7,12-dihydro-6H-indolo[2,3-a]quinolizine-12b-carbaldehyde
SMILESCC1=CC(C(=O)c2cc(C)ccc2O)=CN2CCc3c([nH]c4ccccc34)C12C=O
InChIInChI=1S/C25H22N2O3/c1-15-7-8-22(29)20(11-15)23(30)17-12-16(2)25(14-28)24-19(9-10-27(25)13-17)18-5-3-4-6-21(18)26-24/h3-8,11-14,26,29H,9-10H2,1-2H3
InChIKeyYRJYWLNASWDTJN-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.16
Rot. Bonds3

About 3-(2-hydroxy-5-methylbenzoyl)-1-methyl-7,12-dihydro-6H-indolo[2,3-a]quinolizine-12b-carbaldehyde

3-(2-hydroxy-5-methylbenzoyl)-1-methyl-7,12-dihydro-6H-indolo[2,3-a]quinolizine-12b-carbaldehyde (PubChem CID 89284175) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-(2-hydroxy-5-methylbenzoyl)-1-methyl-7,12-dihydro-6H-indolo[2,3-a]quinolizine-12b-carbaldehyde.

Molecular Properties

Compound Name3-(2-hydroxy-5-methylbenzoyl)-1-methyl-7,12-dihydro-6H-indolo[2,3-a]quinolizine-12b-carbaldehyde
PubChem CID89284175
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name3-(2-hydroxy-5-methylbenzoyl)-1-methyl-7,12-dihydro-6H-indolo[2,3-a]quinolizine-12b-carbaldehyde
SMILESCC1=CC(C(=O)c2cc(C)ccc2O)=CN2CCc3c([nH]c4ccccc34)C12C=O
InChIInChI=1S/C25H22N2O3/c1-15-7-8-22(29)20(11-15)23(30)17-12-16(2)25(14-28)24-19(9-10-27(25)13-17)18-5-3-4-6-21(18)26-24/h3-8,11-14,26,29H,9-10H2,1-2H3
InChIKeyYRJYWLNASWDTJN-UHFFFAOYSA-N
XLogP4.16
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1,9,12b-trimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-3-yl)-(2-hydroxyphenyl)methanone
CID 71106084
(9-bromo-1,12b-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-3-yl)-(2-hydroxyphenyl)methanone
CID 71106085
12b-O-ethyl 1-O-methyl 3-(5-chloro-2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate
CID 71082768
dimethyl 9-bromo-3-(2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate
CID 54587826
dimethyl 3-[2-(trifluoromethylsulfonyloxy)benzoyl]-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate
CID 89261849
2,5-dimethyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3(8),4,6,14,16,18-heptaene
CID 72722580
1-(1-ethyl-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)ethanone
CID 73294070
2-methyl-4-[(3-methylphenyl)methylideneamino]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 3844165
9-bromo-3-(2-hydroxybenzoyl)-2,4-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylic acid
CID 71082678
(1S)-1-methyl-11,12,14,21-tetrahydro-3H-yohimban
CID 162788262
(11bR)-3-oxo-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indole-11b-carboxylate
CID 2094166
methyl 3-(5-chloro-2-hydroxybenzoyl)-4,6,7,12-tetrahydroindolo[2,3-a]quinolizine-1-carboxylate
CID 71082631

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-5-methylbenzoyl)-1-methyl-7,12-dihydro-6H-indolo[2,3-a]quinolizine-12b-carbaldehyde?
The IUPAC name of 3-(2-hydroxy-5-methylbenzoyl)-1-methyl-7,12-dihydro-6H-indolo[2,3-a]quinolizine-12b-carbaldehyde (CID 89284175) is 3-(2-hydroxy-5-methylbenzoyl)-1-methyl-7,12-dihydro-6H-indolo[2,3-a]quinolizine-12b-carbaldehyde.
What is the SMILES notation for 3-(2-hydroxy-5-methylbenzoyl)-1-methyl-7,12-dihydro-6H-indolo[2,3-a]quinolizine-12b-carbaldehyde?
The canonical SMILES for 3-(2-hydroxy-5-methylbenzoyl)-1-methyl-7,12-dihydro-6H-indolo[2,3-a]quinolizine-12b-carbaldehyde is CC1=CC(C(=O)c2cc(C)ccc2O)=CN2CCc3c([nH]c4ccccc34)C12C=O.
What is the InChIKey of 3-(2-hydroxy-5-methylbenzoyl)-1-methyl-7,12-dihydro-6H-indolo[2,3-a]quinolizine-12b-carbaldehyde?
The InChIKey is YRJYWLNASWDTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-15-7-8-22(29)20(11-15)23(30)17-12-16(2)25(14-28)24-19(9-10-27(25)13-17)18-5-3-4-6-21(18)26-24/h3-8,11-14,26,29H,9-10H2,1-2H3.
What are the key properties of 3-(2-hydroxy-5-methylbenzoyl)-1-methyl-7,12-dihydro-6H-indolo[2,3-a]quinolizine-12b-carbaldehyde?
3-(2-hydroxy-5-methylbenzoyl)-1-methyl-7,12-dihydro-6H-indolo[2,3-a]quinolizine-12b-carbaldehyde has a molecular weight of 398.46 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-5-methylbenzoyl)-1-methyl-7,12-dihydro-6H-indolo[2,3-a]quinolizine-12b-carbaldehyde is sourced from PubChem (CID 89284175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).