methyl 3-phenylpyrrolo[2,1-a]isoquinoline-1-carboxylate

C20H15NO2 — CID 102287158

IUPACmethyl 3-phenylpyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)n2ccc3ccccc3c12
InChIInChI=1S/C20H15NO2/c1-23-20(22)17-13-18(15-8-3-2-4-9-15)21-12-11-14-7-5-6-10-16(14)19(17)21/h2-13H,1H3
InChIKeyBNRYXSMIRYUNPY-UHFFFAOYSA-N
MW301.35 g/mol
LogP4.55
Rot. Bonds2

About methyl 3-phenylpyrrolo[2,1-a]isoquinoline-1-carboxylate

methyl 3-phenylpyrrolo[2,1-a]isoquinoline-1-carboxylate (PubChem CID 102287158) has the molecular formula C20H15NO2 and a molecular weight of 301.35 g/mol. Its IUPAC name is methyl 3-phenylpyrrolo[2,1-a]isoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-phenylpyrrolo[2,1-a]isoquinoline-1-carboxylate
PubChem CID102287158
Molecular FormulaC20H15NO2
Molecular Weight301.35 g/mol
Exact Mass301.11
IUPAC Namemethyl 3-phenylpyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)n2ccc3ccccc3c12
InChIInChI=1S/C20H15NO2/c1-23-20(22)17-13-18(15-8-3-2-4-9-15)21-12-11-14-7-5-6-10-16(14)19(17)21/h2-13H,1H3
InChIKeyBNRYXSMIRYUNPY-UHFFFAOYSA-N
XLogP4.55
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(1-methoxycarbonylpyrrolo[2,1-a]isoquinolin-3-yl)pyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 25189390
methyl 3-chloropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 102287162
dimethyl pyrrolo[2,1-a]isoquinoline-2,3-dicarboxylate
CID 15349507
dimethyl 5-phenylpyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
CID 102458386
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
methyl 7-oxo-8-(4-phenylphenyl)thieno[2,3-a]quinolizine-10-carboxylate
CID 19353618
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
dimethyl 3-[2-(dimethylamino)acetyl]pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
CID 170895678
methyl 1-methylnaphthalene-2-carboxylate
CID 13491498
dimethyl 3-(4-methoxybenzoyl)pyrrolo[2,1-a]isoquinoline-1,2-dicarboxylate
CID 44612861
dimethyl 1-hydroxynaphthalene-2,3-dicarboxylate
CID 2752722
1-[3-(3,4,5-trimethoxybenzoyl)pyrrolo[2,1-a]isoquinolin-1-yl]ethanone
CID 171714424

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenylpyrrolo[2,1-a]isoquinoline-1-carboxylate?
The IUPAC name of methyl 3-phenylpyrrolo[2,1-a]isoquinoline-1-carboxylate (CID 102287158) is methyl 3-phenylpyrrolo[2,1-a]isoquinoline-1-carboxylate.
What is the SMILES notation for methyl 3-phenylpyrrolo[2,1-a]isoquinoline-1-carboxylate?
The canonical SMILES for methyl 3-phenylpyrrolo[2,1-a]isoquinoline-1-carboxylate is COC(=O)c1cc(-c2ccccc2)n2ccc3ccccc3c12.
What is the InChIKey of methyl 3-phenylpyrrolo[2,1-a]isoquinoline-1-carboxylate?
The InChIKey is BNRYXSMIRYUNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO2/c1-23-20(22)17-13-18(15-8-3-2-4-9-15)21-12-11-14-7-5-6-10-16(14)19(17)21/h2-13H,1H3.
What are the key properties of methyl 3-phenylpyrrolo[2,1-a]isoquinoline-1-carboxylate?
methyl 3-phenylpyrrolo[2,1-a]isoquinoline-1-carboxylate has a molecular weight of 301.35 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenylpyrrolo[2,1-a]isoquinoline-1-carboxylate is sourced from PubChem (CID 102287158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).