methyl (2S,3S,10bR)-1-[2-(1H-indol-3-yl)ethyl]-8,9-dimethoxy-2-(1-methylpyrrol-2-yl)-3,5,6,10b-tetrahydro-2H-imidazo[2,1-a]isoquinoline-3-carboxylate

C30H34N4O4 — CID 15439747

IUPACmethyl (2S,3S,10bR)-1-[2-(1H-indol-3-yl)ethyl]-8,9-dimethoxy-2-(1-methylpyrrol-2-yl)-3,5,6,10b-tetrahydro-2H-imidazo[2,1-a]isoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2cccn2C)N(CCc2c[nH]c3ccccc23)[C@H]2c3cc(OC)c(OC)cc3CCN21
InChIInChI=1S/C30H34N4O4/c1-32-13-7-10-24(32)27-28(30(35)38-4)34-14-11-19-16-25(36-2)26(37-3)17-22(19)29(34)33(27)15-12-20-18-31-23-9-6-5-8-21(20)23/h5-10,13,16-18,27-29,31H,11-12,14-15H2,1-4H3/t27-,28+,29-/m1/s1
InChIKeyORYAXCCJUTZXRC-SSBOKUKZSA-N
MW514.63 g/mol
LogP4.22
Rot. Bonds7

About methyl (2S,3S,10bR)-1-[2-(1H-indol-3-yl)ethyl]-8,9-dimethoxy-2-(1-methylpyrrol-2-yl)-3,5,6,10b-tetrahydro-2H-imidazo[2,1-a]isoquinoline-3-carboxylate

methyl (2S,3S,10bR)-1-[2-(1H-indol-3-yl)ethyl]-8,9-dimethoxy-2-(1-methylpyrrol-2-yl)-3,5,6,10b-tetrahydro-2H-imidazo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 15439747) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is methyl (2S,3S,10bR)-1-[2-(1H-indol-3-yl)ethyl]-8,9-dimethoxy-2-(1-methylpyrrol-2-yl)-3,5,6,10b-tetrahydro-2H-imidazo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,10bR)-1-[2-(1H-indol-3-yl)ethyl]-8,9-dimethoxy-2-(1-methylpyrrol-2-yl)-3,5,6,10b-tetrahydro-2H-imidazo[2,1-a]isoquinoline-3-carboxylate
PubChem CID15439747
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC Namemethyl (2S,3S,10bR)-1-[2-(1H-indol-3-yl)ethyl]-8,9-dimethoxy-2-(1-methylpyrrol-2-yl)-3,5,6,10b-tetrahydro-2H-imidazo[2,1-a]isoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2cccn2C)N(CCc2c[nH]c3ccccc23)[C@H]2c3cc(OC)c(OC)cc3CCN21
InChIInChI=1S/C30H34N4O4/c1-32-13-7-10-24(32)27-28(30(35)38-4)34-14-11-19-16-25(36-2)26(37-3)17-22(19)29(34)33(27)15-12-20-18-31-23-9-6-5-8-21(20)23/h5-10,13,16-18,27-29,31H,11-12,14-15H2,1-4H3/t27-,28+,29-/m1/s1
InChIKeyORYAXCCJUTZXRC-SSBOKUKZSA-N
XLogP4.22
TPSA71.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3S,10bR)-1-[2-(1H-indol-3-yl)ethyl]-8,9-dimethoxy-2-(1-methylpyrrol-2-yl)-3,5,6,10b-tetrahydro-2H-imidazo[2,1-a]isoquinoline-3-carboxylate with MolForge

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Related Compounds

N-[(1S)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl]-3-(1H-indol-3-yl)propanamide
CID 125430344
(1R)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 155395844
methyl 2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 139399335
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 8786824
1-[7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-methoxyethanone
CID 139399488
(1R)-7-(cyclopropylmethoxy)-1-[2-(1H-indol-3-yl)ethyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155395762
[(1R)-1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone
CID 139399331
[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone
CID 139399324
(2R)-2-[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanal
CID 155384957
7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399363
(1R)-7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 139399457
7-ethoxy-1-(1H-indol-3-ylmethyl)-6-methoxy-2-(2-methylsulfinylethyl)-3,4-dihydro-1H-isoquinoline
CID 155395912

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,10bR)-1-[2-(1H-indol-3-yl)ethyl]-8,9-dimethoxy-2-(1-methylpyrrol-2-yl)-3,5,6,10b-tetrahydro-2H-imidazo[2,1-a]isoquinoline-3-carboxylate?
The IUPAC name of methyl (2S,3S,10bR)-1-[2-(1H-indol-3-yl)ethyl]-8,9-dimethoxy-2-(1-methylpyrrol-2-yl)-3,5,6,10b-tetrahydro-2H-imidazo[2,1-a]isoquinoline-3-carboxylate (CID 15439747) is methyl (2S,3S,10bR)-1-[2-(1H-indol-3-yl)ethyl]-8,9-dimethoxy-2-(1-methylpyrrol-2-yl)-3,5,6,10b-tetrahydro-2H-imidazo[2,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (2S,3S,10bR)-1-[2-(1H-indol-3-yl)ethyl]-8,9-dimethoxy-2-(1-methylpyrrol-2-yl)-3,5,6,10b-tetrahydro-2H-imidazo[2,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for methyl (2S,3S,10bR)-1-[2-(1H-indol-3-yl)ethyl]-8,9-dimethoxy-2-(1-methylpyrrol-2-yl)-3,5,6,10b-tetrahydro-2H-imidazo[2,1-a]isoquinoline-3-carboxylate is COC(=O)[C@@H]1[C@@H](c2cccn2C)N(CCc2c[nH]c3ccccc23)[C@H]2c3cc(OC)c(OC)cc3CCN21.
What is the InChIKey of methyl (2S,3S,10bR)-1-[2-(1H-indol-3-yl)ethyl]-8,9-dimethoxy-2-(1-methylpyrrol-2-yl)-3,5,6,10b-tetrahydro-2H-imidazo[2,1-a]isoquinoline-3-carboxylate?
The InChIKey is ORYAXCCJUTZXRC-SSBOKUKZSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-32-13-7-10-24(32)27-28(30(35)38-4)34-14-11-19-16-25(36-2)26(37-3)17-22(19)29(34)33(27)15-12-20-18-31-23-9-6-5-8-21(20)23/h5-10,13,16-18,27-29,31H,11-12,14-15H2,1-4H3/t27-,28+,29-/m1/s1.
What are the key properties of methyl (2S,3S,10bR)-1-[2-(1H-indol-3-yl)ethyl]-8,9-dimethoxy-2-(1-methylpyrrol-2-yl)-3,5,6,10b-tetrahydro-2H-imidazo[2,1-a]isoquinoline-3-carboxylate?
methyl (2S,3S,10bR)-1-[2-(1H-indol-3-yl)ethyl]-8,9-dimethoxy-2-(1-methylpyrrol-2-yl)-3,5,6,10b-tetrahydro-2H-imidazo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 514.63 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,10bR)-1-[2-(1H-indol-3-yl)ethyl]-8,9-dimethoxy-2-(1-methylpyrrol-2-yl)-3,5,6,10b-tetrahydro-2H-imidazo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 15439747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).