4-[2-(3-methylideneazetidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-prop-2-enylbenzaldehyde

C22H23N3O2 — CID 166886523

IUPAC4-[2-(3-methylideneazetidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-prop-2-enylbenzaldehyde
SMILESC=CCc1cc(N2CCCc3cc(C(=O)N4CC(=C)C4)[nH]c32)ccc1C=O
InChIInChI=1S/C22H23N3O2/c1-3-5-16-10-19(8-7-18(16)14-26)25-9-4-6-17-11-20(23-21(17)25)22(27)24-12-15(2)13-24/h3,7-8,10-11,14,23H,1-2,4-6,9,12-13H2
InChIKeyGAXXSULNNDJUNZ-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.65
Rot. Bonds5

About 4-[2-(3-methylideneazetidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-prop-2-enylbenzaldehyde

4-[2-(3-methylideneazetidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-prop-2-enylbenzaldehyde (PubChem CID 166886523) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-[2-(3-methylideneazetidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-prop-2-enylbenzaldehyde.

Molecular Properties

Compound Name4-[2-(3-methylideneazetidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-prop-2-enylbenzaldehyde
PubChem CID166886523
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name4-[2-(3-methylideneazetidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-prop-2-enylbenzaldehyde
SMILESC=CCc1cc(N2CCCc3cc(C(=O)N4CC(=C)C4)[nH]c32)ccc1C=O
InChIInChI=1S/C22H23N3O2/c1-3-5-16-10-19(8-7-18(16)14-26)25-9-4-6-17-11-20(23-21(17)25)22(27)24-12-15(2)13-24/h3,7-8,10-11,14,23H,1-2,4-6,9,12-13H2
InChIKeyGAXXSULNNDJUNZ-UHFFFAOYSA-N
XLogP3.65
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-(3-methylideneazetidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-prop-2-enylbenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[7-[3-methyl-4-(methyldiazenyl)phenyl]-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 154994240
(2S)-2-ethyl-5-[2-(3-methylpyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2,3-dihydroinden-1-one
CID 154994033
(8E)-3-[2-(3,3-difluoropyrrolidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-8-[2-(2,4-dimethoxyphenyl)ethylidene]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one
CID 154994252
2-bromo-4-(3,4-dihydro-2H-quinolin-1-yl)benzaldehyde
CID 114060001
3,4,5-tris(prop-2-enyl)benzoic acid
CID 69493065
4-[4-[4-formyl-3-[[methyl(methylamino)amino]methyl]phenyl]piperazin-1-yl]benzoic acid
CID 171511071
4-[5-(azetidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]-3-methylbenzoic acid
CID 154994272
4-(3,4-dihydro-2H-quinolin-1-yl)-2-methylbenzoic acid
CID 62136292
N-[5-(2,3-dihydroindol-1-yl)-2-formylphenyl]benzamide
CID 89335733
1-formyl-2,3-dihydroindole-5-carboxylic acid
CID 61147748
2-methyl-4-(3-methylideneazetidin-1-yl)benzaldehyde
CID 164651237
[4-(1H-indol-5-yl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone
CID 154994314

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylideneazetidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-prop-2-enylbenzaldehyde?
The IUPAC name of 4-[2-(3-methylideneazetidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-prop-2-enylbenzaldehyde (CID 166886523) is 4-[2-(3-methylideneazetidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-prop-2-enylbenzaldehyde.
What is the SMILES notation for 4-[2-(3-methylideneazetidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-prop-2-enylbenzaldehyde?
The canonical SMILES for 4-[2-(3-methylideneazetidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-prop-2-enylbenzaldehyde is C=CCc1cc(N2CCCc3cc(C(=O)N4CC(=C)C4)[nH]c32)ccc1C=O.
What is the InChIKey of 4-[2-(3-methylideneazetidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-prop-2-enylbenzaldehyde?
The InChIKey is GAXXSULNNDJUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-3-5-16-10-19(8-7-18(16)14-26)25-9-4-6-17-11-20(23-21(17)25)22(27)24-12-15(2)13-24/h3,7-8,10-11,14,23H,1-2,4-6,9,12-13H2.
What are the key properties of 4-[2-(3-methylideneazetidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-prop-2-enylbenzaldehyde?
4-[2-(3-methylideneazetidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-prop-2-enylbenzaldehyde has a molecular weight of 361.45 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylideneazetidine-1-carbonyl)-1,4,5,6-tetrahydropyrrolo[2,3-b]pyridin-7-yl]-2-prop-2-enylbenzaldehyde is sourced from PubChem (CID 166886523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).