methyl 3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate

C24H27N3O5 — CID 664938

IUPACmethyl 3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C24H27N3O5/c1-14-5-6-17-18(9-14)25-23(24(29)32-4)22(17)26-21(28)13-27-8-7-15-10-19(30-2)20(31-3)11-16(15)12-27/h5-6,9-11,25H,7-8,12-13H2,1-4H3,(H,26,28)
InChIKeyNCJQKGAMIKLLJP-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.28
Rot. Bonds6

About methyl 3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate

methyl 3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate (PubChem CID 664938) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is methyl 3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate
PubChem CID664938
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC Namemethyl 3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C24H27N3O5/c1-14-5-6-17-18(9-14)25-23(24(29)32-4)22(17)26-21(28)13-27-8-7-15-10-19(30-2)20(31-3)11-16(15)12-27/h5-6,9-11,25H,7-8,12-13H2,1-4H3,(H,26,28)
InChIKeyNCJQKGAMIKLLJP-UHFFFAOYSA-N
XLogP3.28
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate (CID 664938) is methyl 3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate is COC(=O)c1[nH]c2cc(C)ccc2c1NC(=O)CN1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of methyl 3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate?
The InChIKey is NCJQKGAMIKLLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-14-5-6-17-18(9-14)25-23(24(29)32-4)22(17)26-21(28)13-27-8-7-15-10-19(30-2)20(31-3)11-16(15)12-27/h5-6,9-11,25H,7-8,12-13H2,1-4H3,(H,26,28).
What are the key properties of methyl 3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate?
methyl 3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate has a molecular weight of 437.50 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 664938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).