[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

C23H22N2O3 — CID 3887060

IUPAC[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N2CCc3ccccc32)c(C)n1-c1ccccc1
InChIInChI=1S/C23H22N2O3/c1-16-14-20(17(2)25(16)19-9-4-3-5-10-19)23(27)28-15-22(26)24-13-12-18-8-6-7-11-21(18)24/h3-11,14H,12-13,15H2,1-2H3
InChIKeyLMGVUCHICKRSMM-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.84
Rot. Bonds4

About [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (PubChem CID 3887060) has the molecular formula C23H22N2O3 and a molecular weight of 374.44 g/mol. Its IUPAC name is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
PubChem CID3887060
Molecular FormulaC23H22N2O3
Molecular Weight374.44 g/mol
Exact Mass374.16
IUPAC Name[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)N2CCc3ccccc32)c(C)n1-c1ccccc1
InChIInChI=1S/C23H22N2O3/c1-16-14-20(17(2)25(16)19-9-4-3-5-10-19)23(27)28-15-22(26)24-13-12-18-8-6-7-11-21(18)24/h3-11,14H,12-13,15H2,1-2H3
InChIKeyLMGVUCHICKRSMM-UHFFFAOYSA-N
XLogP3.84
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542921
2-(2,3-dihydroindol-1-yl)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654776
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 23933527
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 3289831
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8619950
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 4693287
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 2419372
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27065887
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(phenoxymethyl)benzoate
CID 16520788
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801126
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2338035
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] anthracene-9-carboxylate
CID 4044889

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The IUPAC name of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (CID 3887060) is [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is Cc1cc(C(=O)OCC(=O)N2CCc3ccccc32)c(C)n1-c1ccccc1.
What is the InChIKey of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The InChIKey is LMGVUCHICKRSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3/c1-16-14-20(17(2)25(16)19-9-4-3-5-10-19)23(27)28-15-22(26)24-13-12-18-8-6-7-11-21(18)24/h3-11,14H,12-13,15H2,1-2H3.
What are the key properties of [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 3887060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).