methyl 3-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-1H-indole-6-carboxylate

C25H22N2O2 — CID 138974121

IUPACmethyl 3-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3c4ccccc4CCN3c3ccccc3)c[nH]c2c1
InChIInChI=1S/C25H22N2O2/c1-29-25(28)18-11-12-21-22(16-26-23(21)15-18)24-20-10-6-5-7-17(20)13-14-27(24)19-8-3-2-4-9-19/h2-12,15-16,24,26H,13-14H2,1H3
InChIKeyOCZUCGPMKDCGEV-UHFFFAOYSA-N
MW382.46 g/mol
LogP5.11
Rot. Bonds3

About methyl 3-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-1H-indole-6-carboxylate

methyl 3-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-1H-indole-6-carboxylate (PubChem CID 138974121) has the molecular formula C25H22N2O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl 3-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-1H-indole-6-carboxylate
PubChem CID138974121
Molecular FormulaC25H22N2O2
Molecular Weight382.46 g/mol
Exact Mass382.17
IUPAC Namemethyl 3-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3c4ccccc4CCN3c3ccccc3)c[nH]c2c1
InChIInChI=1S/C25H22N2O2/c1-29-25(28)18-11-12-21-22(16-26-23(21)15-18)24-20-10-6-5-7-17(20)13-14-27(24)19-8-3-2-4-9-19/h2-12,15-16,24,26H,13-14H2,1H3
InChIKeyOCZUCGPMKDCGEV-UHFFFAOYSA-N
XLogP5.11
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-1H-indole-6-carboxylate with MolForge

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Related Compounds

6-methoxycarbonyl-1H-indole-3-carboxylic acid
CID 69186746
1-[4-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]ethanone
CID 102390710
methyl 3-[1-(3-aminopropyl)piperidin-4-yl]-1H-indole-6-carboxylate
CID 22909425
dimethyl 2-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate
CID 11186826
methyl 3-ethyl-1H-indole-6-carboxylate
CID 22627226
methyl 2-(1H-indol-3-yl)-1-methyl-3,4-dihydro-2H-pyridine-5-carboxylate
CID 134933961
methyl 3-[4-oxo-3-(pyridin-2-ylmethyl)-1,3-thiazinan-2-yl]-1H-indole-6-carboxylate
CID 3700962
methyl 3-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]benzoate
CID 89474829
1-(2-chlorophenyl)-6-methoxy-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 3024613
methyl 3-phenyl-1H-indole-6-carboxylate;2,2,2-trifluoroacetic acid
CID 131731077
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
methyl 9H-carbazole-2-carboxylate;1-methylpyrrolidine
CID 143732942

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-1H-indole-6-carboxylate?
The IUPAC name of methyl 3-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-1H-indole-6-carboxylate (CID 138974121) is methyl 3-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 3-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-1H-indole-6-carboxylate?
The canonical SMILES for methyl 3-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-1H-indole-6-carboxylate is COC(=O)c1ccc2c(C3c4ccccc4CCN3c3ccccc3)c[nH]c2c1.
What is the InChIKey of methyl 3-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-1H-indole-6-carboxylate?
The InChIKey is OCZUCGPMKDCGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2/c1-29-25(28)18-11-12-21-22(16-26-23(21)15-18)24-20-10-6-5-7-17(20)13-14-27(24)19-8-3-2-4-9-19/h2-12,15-16,24,26H,13-14H2,1H3.
What are the key properties of methyl 3-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-1H-indole-6-carboxylate?
methyl 3-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-1H-indole-6-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-phenyl-3,4-dihydro-1H-isoquinolin-1-yl)-1H-indole-6-carboxylate is sourced from PubChem (CID 138974121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).