ethyl 2-(4-propan-2-ylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate

C24H23NO2 — CID 50901616

IUPACethyl 2-(4-propan-2-ylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C(C)C)cc2)cc2c3ccccc3ccn12
InChIInChI=1S/C24H23NO2/c1-4-27-24(26)23-21(19-11-9-17(10-12-19)16(2)3)15-22-20-8-6-5-7-18(20)13-14-25(22)23/h5-16H,4H2,1-3H3
InChIKeyLQHKMMLAGNWGAR-UHFFFAOYSA-N
MW357.45 g/mol
LogP6.06
Rot. Bonds4

About ethyl 2-(4-propan-2-ylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate

ethyl 2-(4-propan-2-ylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 50901616) has the molecular formula C24H23NO2 and a molecular weight of 357.45 g/mol. Its IUPAC name is ethyl 2-(4-propan-2-ylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-propan-2-ylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
PubChem CID50901616
Molecular FormulaC24H23NO2
Molecular Weight357.45 g/mol
Exact Mass357.17
IUPAC Nameethyl 2-(4-propan-2-ylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C(C)C)cc2)cc2c3ccccc3ccn12
InChIInChI=1S/C24H23NO2/c1-4-27-24(26)23-21(19-11-9-17(10-12-19)16(2)3)15-22-20-8-6-5-7-18(20)13-14-25(22)23/h5-16H,4H2,1-3H3
InChIKeyLQHKMMLAGNWGAR-UHFFFAOYSA-N
XLogP6.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.45
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-propan-2-ylphenyl)benzoate
CID 59820247
ethyl 2-hydroxy-7-methoxypyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 54713240
dimethyl pyrrolo[2,1-a]isoquinoline-2,3-dicarboxylate
CID 15349507
ethyl 1,3-dichloroindole-2-carboxylate
CID 67415286
ethyl 7,12-dioxonaphtho[2,3-a]indolizine-6-carboxylate
CID 12067041
ethyl 4-[(5-propan-2-ylindol-1-yl)methyl]benzoate
CID 110831059
2-O-ethyl 3-O-methyl imidazo[2,1-a]isoquinoline-2,3-dicarboxylate
CID 155927218
ethane;ethyl 1,3-dimethylindole-2-carboxylate
CID 90852450
ethyl 3-fluoropyrido[1,2-b]isoindole-6-carboxylate
CID 122209885
diethyl 2-amino-6-propan-2-ylazulene-1,3-dicarboxylate
CID 102239311
ethyl 2-(bromomethyl)-1-methyl-6-naphthalen-2-ylindole-3-carboxylate
CID 177268383
ethyl 1-naphthalen-1-yl-4-oxoquinolizine-3-carboxylate
CID 15632065

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-propan-2-ylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate?
The IUPAC name of ethyl 2-(4-propan-2-ylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate (CID 50901616) is ethyl 2-(4-propan-2-ylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-propan-2-ylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 2-(4-propan-2-ylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate is CCOC(=O)c1c(-c2ccc(C(C)C)cc2)cc2c3ccccc3ccn12.
What is the InChIKey of ethyl 2-(4-propan-2-ylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate?
The InChIKey is LQHKMMLAGNWGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO2/c1-4-27-24(26)23-21(19-11-9-17(10-12-19)16(2)3)15-22-20-8-6-5-7-18(20)13-14-25(22)23/h5-16H,4H2,1-3H3.
What are the key properties of ethyl 2-(4-propan-2-ylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate?
ethyl 2-(4-propan-2-ylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-propan-2-ylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 50901616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).