benzyl 4-[1-[4-formyl-6-(methylcarbamoyl)-2-pyridinyl]ethenyl]-2,3-dihydroindole-1-carboxylate

C26H23N3O4 — CID 155238153

IUPACbenzyl 4-[1-[4-formyl-6-(methylcarbamoyl)-2-pyridinyl]ethenyl]-2,3-dihydroindole-1-carboxylate
SMILESC=C(c1cc(C=O)cc(C(=O)NC)n1)c1cccc2c1CCN2C(=O)OCc1ccccc1
InChIInChI=1S/C26H23N3O4/c1-17(22-13-19(15-30)14-23(28-22)25(31)27-2)20-9-6-10-24-21(20)11-12-29(24)26(32)33-16-18-7-4-3-5-8-18/h3-10,13-15H,1,11-12,16H2,2H3,(H,27,31)
InChIKeyRFPRBOPVKSORJS-UHFFFAOYSA-N
MW441.49 g/mol
LogP4.01
Rot. Bonds6

About benzyl 4-[1-[4-formyl-6-(methylcarbamoyl)-2-pyridinyl]ethenyl]-2,3-dihydroindole-1-carboxylate

benzyl 4-[1-[4-formyl-6-(methylcarbamoyl)-2-pyridinyl]ethenyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 155238153) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is benzyl 4-[1-[4-formyl-6-(methylcarbamoyl)-2-pyridinyl]ethenyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[1-[4-formyl-6-(methylcarbamoyl)-2-pyridinyl]ethenyl]-2,3-dihydroindole-1-carboxylate
PubChem CID155238153
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Namebenzyl 4-[1-[4-formyl-6-(methylcarbamoyl)-2-pyridinyl]ethenyl]-2,3-dihydroindole-1-carboxylate
SMILESC=C(c1cc(C=O)cc(C(=O)NC)n1)c1cccc2c1CCN2C(=O)OCc1ccccc1
InChIInChI=1S/C26H23N3O4/c1-17(22-13-19(15-30)14-23(28-22)25(31)27-2)20-9-6-10-24-21(20)11-12-29(24)26(32)33-16-18-7-4-3-5-8-18/h3-10,13-15H,1,11-12,16H2,2H3,(H,27,31)
InChIKeyRFPRBOPVKSORJS-UHFFFAOYSA-N
XLogP4.01
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-(4-oxopiperidin-1-yl)-2,3-dihydroindole-1-carboxylate
CID 170624508
2-(methylcarbamoyl)-6-[(1-phenylmethoxycarbonylindol-4-yl)methyl]pyridine-4-carboxylic acid
CID 139295934
2-[1-(1H-indol-4-yl)ethenyl]-6-(methylcarbamoyl)pyridine-4-carboxylic acid
CID 131988963
benzyl 4-(4-ethoxycarbonylpiperidin-1-yl)-2,3-dihydroindole-1-carboxylate
CID 175962179
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 6-[(2-methylpropan-2-yl)oxy]-2,3-dihydroindole-1-carboxylate
CID 146573027
1-O-benzyl 7-O-ethyl 5-oxo-3,4-dihydro-2H-1-benzazepine-1,7-dicarboxylate
CID 162403341
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 3,3-dimethyl-4-oxopiperidine-1-carboxylate
CID 22278861
benzyl 4-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 170358386
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl 6-formyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 129187791

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-[4-formyl-6-(methylcarbamoyl)-2-pyridinyl]ethenyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of benzyl 4-[1-[4-formyl-6-(methylcarbamoyl)-2-pyridinyl]ethenyl]-2,3-dihydroindole-1-carboxylate (CID 155238153) is benzyl 4-[1-[4-formyl-6-(methylcarbamoyl)-2-pyridinyl]ethenyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for benzyl 4-[1-[4-formyl-6-(methylcarbamoyl)-2-pyridinyl]ethenyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for benzyl 4-[1-[4-formyl-6-(methylcarbamoyl)-2-pyridinyl]ethenyl]-2,3-dihydroindole-1-carboxylate is C=C(c1cc(C=O)cc(C(=O)NC)n1)c1cccc2c1CCN2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-[1-[4-formyl-6-(methylcarbamoyl)-2-pyridinyl]ethenyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is RFPRBOPVKSORJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-17(22-13-19(15-30)14-23(28-22)25(31)27-2)20-9-6-10-24-21(20)11-12-29(24)26(32)33-16-18-7-4-3-5-8-18/h3-10,13-15H,1,11-12,16H2,2H3,(H,27,31).
What are the key properties of benzyl 4-[1-[4-formyl-6-(methylcarbamoyl)-2-pyridinyl]ethenyl]-2,3-dihydroindole-1-carboxylate?
benzyl 4-[1-[4-formyl-6-(methylcarbamoyl)-2-pyridinyl]ethenyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 441.49 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[1-[4-formyl-6-(methylcarbamoyl)-2-pyridinyl]ethenyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 155238153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).