2-[2-(5-bromothiophen-2-yl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl]acetic acid;ethane

C23H26BrNO4S — CID 142212740

IUPAC2-[2-(5-bromothiophen-2-yl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl]acetic acid;ethane
SMILESCC.COc1cc2c(cc1OC)-c1c(CC(=O)O)c(-c3ccc(Br)s3)c(C)n1CC2
InChIInChI=1S/C21H20BrNO4S.C2H6/c1-11-20(17-4-5-18(22)28-17)14(10-19(24)25)21-13-9-16(27-3)15(26-2)8-12(13)6-7-23(11)21;1-2/h4-5,8-9H,6-7,10H2,1-3H3,(H,24,25);1-2H3
InChIKeyXBMSCIBZZRDLLP-UHFFFAOYSA-N
MW492.44 g/mol
LogP6.18
Rot. Bonds5

About 2-[2-(5-bromothiophen-2-yl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl]acetic acid;ethane

2-[2-(5-bromothiophen-2-yl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl]acetic acid;ethane (PubChem CID 142212740) has the molecular formula C23H26BrNO4S and a molecular weight of 492.44 g/mol. Its IUPAC name is 2-[2-(5-bromothiophen-2-yl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl]acetic acid;ethane.

Molecular Properties

Compound Name2-[2-(5-bromothiophen-2-yl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl]acetic acid;ethane
PubChem CID142212740
Molecular FormulaC23H26BrNO4S
Molecular Weight492.44 g/mol
Exact Mass491.08
IUPAC Name2-[2-(5-bromothiophen-2-yl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl]acetic acid;ethane
SMILESCC.COc1cc2c(cc1OC)-c1c(CC(=O)O)c(-c3ccc(Br)s3)c(C)n1CC2
InChIInChI=1S/C21H20BrNO4S.C2H6/c1-11-20(17-4-5-18(22)28-17)14(10-19(24)25)21-13-9-16(27-3)15(26-2)8-12(13)6-7-23(11)21;1-2/h4-5,8-9H,6-7,10H2,1-3H3,(H,24,25);1-2H3
InChIKeyXBMSCIBZZRDLLP-UHFFFAOYSA-N
XLogP6.18
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.44
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-(5-bromothiophen-2-yl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl]acetic acid;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;8,9-dimethoxy-1,3-dimethyl-2-(1H-pyrrol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline;ethane
CID 142212750
[2-[3-bromo-1-[(3,4-dimethoxyphenyl)methyl]-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl]phenyl] ethyl carbonate
CID 101226245
ethyl 8,9-dimethoxy-3-methyl-2-(1-methylpyrrol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 59125469
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 2-(3,5-dichlorophenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 20823061
methyl 2-(3-hydroxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 10200581
ethyl 8,9-dimethoxy-1-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 66925895
8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylic acid
CID 57077858
methyl 2-(3-chloro-4-hydroxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 10274139
(5-bromothiophen-2-yl)-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 26887367
ethane;ethyl 2-(3-chlorophenyl)-9-ethoxy-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 142146471

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-bromothiophen-2-yl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl]acetic acid;ethane?
The IUPAC name of 2-[2-(5-bromothiophen-2-yl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl]acetic acid;ethane (CID 142212740) is 2-[2-(5-bromothiophen-2-yl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl]acetic acid;ethane.
What is the SMILES notation for 2-[2-(5-bromothiophen-2-yl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl]acetic acid;ethane?
The canonical SMILES for 2-[2-(5-bromothiophen-2-yl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl]acetic acid;ethane is CC.COc1cc2c(cc1OC)-c1c(CC(=O)O)c(-c3ccc(Br)s3)c(C)n1CC2.
What is the InChIKey of 2-[2-(5-bromothiophen-2-yl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl]acetic acid;ethane?
The InChIKey is XBMSCIBZZRDLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO4S.C2H6/c1-11-20(17-4-5-18(22)28-17)14(10-19(24)25)21-13-9-16(27-3)15(26-2)8-12(13)6-7-23(11)21;1-2/h4-5,8-9H,6-7,10H2,1-3H3,(H,24,25);1-2H3.
What are the key properties of 2-[2-(5-bromothiophen-2-yl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl]acetic acid;ethane?
2-[2-(5-bromothiophen-2-yl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl]acetic acid;ethane has a molecular weight of 492.44 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromothiophen-2-yl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl]acetic acid;ethane is sourced from PubChem (CID 142212740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).