3-(1'-methyl-2'-oxospiro[cyclohexene-4,3'-indole]-1-yl)-1-(oxan-2-yl)pyrazole-4-carbaldehyde

C23H25N3O3 — CID 175469156

IUPAC3-(1'-methyl-2'-oxospiro[cyclohexene-4,3'-indole]-1-yl)-1-(oxan-2-yl)pyrazole-4-carbaldehyde
SMILESCN1C(=O)C2(CC=C(c3nn(C4CCCCO4)cc3C=O)CC2)c2ccccc21
InChIInChI=1S/C23H25N3O3/c1-25-19-7-3-2-6-18(19)23(22(25)28)11-9-16(10-12-23)21-17(15-27)14-26(24-21)20-8-4-5-13-29-20/h2-3,6-7,9,14-15,20H,4-5,8,10-13H2,1H3
InChIKeyHADLMUFDYPVLAY-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.88
Rot. Bonds3

About 3-(1'-methyl-2'-oxospiro[cyclohexene-4,3'-indole]-1-yl)-1-(oxan-2-yl)pyrazole-4-carbaldehyde

3-(1'-methyl-2'-oxospiro[cyclohexene-4,3'-indole]-1-yl)-1-(oxan-2-yl)pyrazole-4-carbaldehyde (PubChem CID 175469156) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-(1'-methyl-2'-oxospiro[cyclohexene-4,3'-indole]-1-yl)-1-(oxan-2-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(1'-methyl-2'-oxospiro[cyclohexene-4,3'-indole]-1-yl)-1-(oxan-2-yl)pyrazole-4-carbaldehyde
PubChem CID175469156
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name3-(1'-methyl-2'-oxospiro[cyclohexene-4,3'-indole]-1-yl)-1-(oxan-2-yl)pyrazole-4-carbaldehyde
SMILESCN1C(=O)C2(CC=C(c3nn(C4CCCCO4)cc3C=O)CC2)c2ccccc21
InChIInChI=1S/C23H25N3O3/c1-25-19-7-3-2-6-18(19)23(22(25)28)11-9-16(10-12-23)21-17(15-27)14-26(24-21)20-8-4-5-13-29-20/h2-3,6-7,9,14-15,20H,4-5,8,10-13H2,1H3
InChIKeyHADLMUFDYPVLAY-UHFFFAOYSA-N
XLogP3.88
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3-methylbutyl)-1-oxo-2-azaspiro[4.5]dec-7-en-8-yl]-1-(oxan-2-yl)pyrazole-4-carbaldehyde
CID 118963083
1-(oxan-2-yl)-3-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]pyrazole-4-carbaldehyde
CID 118963151
1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 14317864
1'-methylspiro[cyclohexene-4,3'-indole]-2'-one
CID 12024416
CID 164582213
CID 164582213
1-cyclohexyl-3-(furan-2-yl)pyrazole-4-carbaldehyde
CID 61271244
CID 59909654
CID 59909654
(3S)-1-methylspiro[indole-3,3'-piperidine]-2-one
CID 95187712
1'-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1-methylspiro[indole-3,4'-piperidine]-2-one
CID 56906016
tert-butyl N-methyl-N-[2-[methyl-[[3-[2-(3-methylbutyl)-1-oxo-2-azaspiro[4.5]dec-7-en-8-yl]-1-(oxan-2-yl)pyrazol-4-yl]methyl]amino]ethyl]carbamate
CID 131985904
1'-(cyclopentanecarbonyl)-1-methylspiro[indole-3,3'-pyrrolidine]-2-one
CID 53177159
ethyl 2-[(3R)-1-methyl-2-oxospiro[indole-3,3'-piperidine]-1'-yl]-1,3-oxazole-4-carboxylate
CID 95722141

Frequently Asked Questions

What is the IUPAC name of 3-(1'-methyl-2'-oxospiro[cyclohexene-4,3'-indole]-1-yl)-1-(oxan-2-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-(1'-methyl-2'-oxospiro[cyclohexene-4,3'-indole]-1-yl)-1-(oxan-2-yl)pyrazole-4-carbaldehyde (CID 175469156) is 3-(1'-methyl-2'-oxospiro[cyclohexene-4,3'-indole]-1-yl)-1-(oxan-2-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(1'-methyl-2'-oxospiro[cyclohexene-4,3'-indole]-1-yl)-1-(oxan-2-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-(1'-methyl-2'-oxospiro[cyclohexene-4,3'-indole]-1-yl)-1-(oxan-2-yl)pyrazole-4-carbaldehyde is CN1C(=O)C2(CC=C(c3nn(C4CCCCO4)cc3C=O)CC2)c2ccccc21.
What is the InChIKey of 3-(1'-methyl-2'-oxospiro[cyclohexene-4,3'-indole]-1-yl)-1-(oxan-2-yl)pyrazole-4-carbaldehyde?
The InChIKey is HADLMUFDYPVLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-25-19-7-3-2-6-18(19)23(22(25)28)11-9-16(10-12-23)21-17(15-27)14-26(24-21)20-8-4-5-13-29-20/h2-3,6-7,9,14-15,20H,4-5,8,10-13H2,1H3.
What are the key properties of 3-(1'-methyl-2'-oxospiro[cyclohexene-4,3'-indole]-1-yl)-1-(oxan-2-yl)pyrazole-4-carbaldehyde?
3-(1'-methyl-2'-oxospiro[cyclohexene-4,3'-indole]-1-yl)-1-(oxan-2-yl)pyrazole-4-carbaldehyde has a molecular weight of 391.47 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1'-methyl-2'-oxospiro[cyclohexene-4,3'-indole]-1-yl)-1-(oxan-2-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 175469156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).