methyl 1-[2-(4-pyrrol-1-ylphenyl)acetyl]-2,3-dihydroindole-5-carboxylate

C22H20N2O3 — CID 55670956

IUPACmethyl 1-[2-(4-pyrrol-1-ylphenyl)acetyl]-2,3-dihydroindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN2C(=O)Cc1ccc(-n2cccc2)cc1
InChIInChI=1S/C22H20N2O3/c1-27-22(26)18-6-9-20-17(15-18)10-13-24(20)21(25)14-16-4-7-19(8-5-16)23-11-2-3-12-23/h2-9,11-12,15H,10,13-14H2,1H3
InChIKeyYNOQQQFYEZLORM-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.40
Rot. Bonds4

About methyl 1-[2-(4-pyrrol-1-ylphenyl)acetyl]-2,3-dihydroindole-5-carboxylate

methyl 1-[2-(4-pyrrol-1-ylphenyl)acetyl]-2,3-dihydroindole-5-carboxylate (PubChem CID 55670956) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is methyl 1-[2-(4-pyrrol-1-ylphenyl)acetyl]-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-pyrrol-1-ylphenyl)acetyl]-2,3-dihydroindole-5-carboxylate
PubChem CID55670956
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Namemethyl 1-[2-(4-pyrrol-1-ylphenyl)acetyl]-2,3-dihydroindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCN2C(=O)Cc1ccc(-n2cccc2)cc1
InChIInChI=1S/C22H20N2O3/c1-27-22(26)18-6-9-20-17(15-18)10-13-24(20)21(25)14-16-4-7-19(8-5-16)23-11-2-3-12-23/h2-9,11-12,15H,10,13-14H2,1H3
InChIKeyYNOQQQFYEZLORM-UHFFFAOYSA-N
XLogP3.40
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(3,3-dimethylbutanoyl)-2,3-dihydroindole-5-carboxylate
CID 86917336
methyl 1-[3-(4-propan-2-ylphenyl)propanoyl]-2,3-dihydroindole-5-carboxylate
CID 55775940
methyl 1-(2-methylpropanoyl)-2,3-dihydroindole-5-carboxylate
CID 86917334
methyl 1-benzoyl-2,3-dihydroindole-5-carboxylate
CID 10660450
methyl 3-[(1-propanoyl-2,3-dihydroindole-5-carbonyl)amino]benzoate
CID 46490405
methyl 1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-5-carboxylate
CID 55686184
1-(5-methoxy-2,3-dihydroindol-1-yl)-2-(4-methylphenyl)ethanone
CID 110714096
methyl 1-[(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoyl]-2,3-dihydroindole-5-carboxylate
CID 55514251
methyl 1-(cyclohexanecarbonyl)-2,3-dihydroindole-5-carboxylate
CID 86917335
methyl 1-[2-[4-(1,3-dithian-2-yl)phenoxy]acetyl]-2,3-dihydroindole-5-carboxylate
CID 55514167
methyl 4-[[(1-acetyl-2,3-dihydroindol-5-yl)amino]methyl]benzoate
CID 110452261
methyl 1-[2-(3-methylphenoxy)propanoyl]-2,3-dihydroindole-5-carboxylate
CID 134033414

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-pyrrol-1-ylphenyl)acetyl]-2,3-dihydroindole-5-carboxylate?
The IUPAC name of methyl 1-[2-(4-pyrrol-1-ylphenyl)acetyl]-2,3-dihydroindole-5-carboxylate (CID 55670956) is methyl 1-[2-(4-pyrrol-1-ylphenyl)acetyl]-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-pyrrol-1-ylphenyl)acetyl]-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for methyl 1-[2-(4-pyrrol-1-ylphenyl)acetyl]-2,3-dihydroindole-5-carboxylate is COC(=O)c1ccc2c(c1)CCN2C(=O)Cc1ccc(-n2cccc2)cc1.
What is the InChIKey of methyl 1-[2-(4-pyrrol-1-ylphenyl)acetyl]-2,3-dihydroindole-5-carboxylate?
The InChIKey is YNOQQQFYEZLORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-27-22(26)18-6-9-20-17(15-18)10-13-24(20)21(25)14-16-4-7-19(8-5-16)23-11-2-3-12-23/h2-9,11-12,15H,10,13-14H2,1H3.
What are the key properties of methyl 1-[2-(4-pyrrol-1-ylphenyl)acetyl]-2,3-dihydroindole-5-carboxylate?
methyl 1-[2-(4-pyrrol-1-ylphenyl)acetyl]-2,3-dihydroindole-5-carboxylate has a molecular weight of 360.41 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-pyrrol-1-ylphenyl)acetyl]-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 55670956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).