ethane;ethyl 2-(3-chlorophenyl)-9-ethoxy-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate

C27H32ClNO4 — CID 142146471

IUPACethane;ethyl 2-(3-chlorophenyl)-9-ethoxy-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCC.CCOC(=O)c1c(-c2cccc(Cl)c2)c(C)n2c1-c1cc(OCC)c(OC)cc1CC2
InChIInChI=1S/C25H26ClNO4.C2H6/c1-5-30-21-14-19-16(13-20(21)29-4)10-11-27-15(3)22(17-8-7-9-18(26)12-17)23(24(19)27)25(28)31-6-2;1-2/h7-9,12-14H,5-6,10-11H2,1-4H3;1-2H3
InChIKeyARMNGZFHCQMHDS-UHFFFAOYSA-N
MW470.01 g/mol
LogP6.95
Rot. Bonds6

About ethane;ethyl 2-(3-chlorophenyl)-9-ethoxy-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate

ethane;ethyl 2-(3-chlorophenyl)-9-ethoxy-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate (PubChem CID 142146471) has the molecular formula C27H32ClNO4 and a molecular weight of 470.01 g/mol. Its IUPAC name is ethane;ethyl 2-(3-chlorophenyl)-9-ethoxy-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 2-(3-chlorophenyl)-9-ethoxy-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
PubChem CID142146471
Molecular FormulaC27H32ClNO4
Molecular Weight470.01 g/mol
Exact Mass469.20
IUPAC Nameethane;ethyl 2-(3-chlorophenyl)-9-ethoxy-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCC.CCOC(=O)c1c(-c2cccc(Cl)c2)c(C)n2c1-c1cc(OCC)c(OC)cc1CC2
InChIInChI=1S/C25H26ClNO4.C2H6/c1-5-30-21-14-19-16(13-20(21)29-4)10-11-27-15(3)22(17-8-7-9-18(26)12-17)23(24(19)27)25(28)31-6-2;1-2/h7-9,12-14H,5-6,10-11H2,1-4H3;1-2H3
InChIKeyARMNGZFHCQMHDS-UHFFFAOYSA-N
XLogP6.95
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.01
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethane;ethyl 2-(3-chlorophenyl)-9-ethoxy-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate with MolForge

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Related Compounds

ethyl 2-(3,5-dichlorophenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 20823061
ethyl 2-(3-chlorophenyl)-8,9-dimethoxy-3-(methylaminomethyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 10139079
ethyl 2-(2-chlorophenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 20823058
ethyl 2-(4-hydroxy-3-methoxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 20823092
ethyl 8,9-dimethoxy-3-methyl-2-(1-methylpyrrol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 59125469
methyl 2-(3-hydroxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 10200581
ethyl 8,9-dimethoxy-3-methyl-2-[5-(trifluoromethyl)naphthalen-1-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 20823049
ethyl 8,9-dimethoxy-3-methyl-2-quinolin-4-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 59125490
ethyl 9-(difluoromethoxy)-2-(4-hydroxy-3,5-dimethylphenyl)-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 11397285
methyl 2-(3-chloro-4-hydroxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 10274139
ethyl 8,9-dimethoxy-1-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 66925895
ethyl 2-[(4-chlorophenyl)diazenyl]-3-hydroxy-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 136845221

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-(3-chlorophenyl)-9-ethoxy-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
The IUPAC name of ethane;ethyl 2-(3-chlorophenyl)-9-ethoxy-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate (CID 142146471) is ethane;ethyl 2-(3-chlorophenyl)-9-ethoxy-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate.
What is the SMILES notation for ethane;ethyl 2-(3-chlorophenyl)-9-ethoxy-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
The canonical SMILES for ethane;ethyl 2-(3-chlorophenyl)-9-ethoxy-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate is CC.CCOC(=O)c1c(-c2cccc(Cl)c2)c(C)n2c1-c1cc(OCC)c(OC)cc1CC2.
What is the InChIKey of ethane;ethyl 2-(3-chlorophenyl)-9-ethoxy-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
The InChIKey is ARMNGZFHCQMHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO4.C2H6/c1-5-30-21-14-19-16(13-20(21)29-4)10-11-27-15(3)22(17-8-7-9-18(26)12-17)23(24(19)27)25(28)31-6-2;1-2/h7-9,12-14H,5-6,10-11H2,1-4H3;1-2H3.
What are the key properties of ethane;ethyl 2-(3-chlorophenyl)-9-ethoxy-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
ethane;ethyl 2-(3-chlorophenyl)-9-ethoxy-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate has a molecular weight of 470.01 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-(3-chlorophenyl)-9-ethoxy-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate is sourced from PubChem (CID 142146471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).