[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate

C23H24N2O5 — CID 46543149

IUPAC[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate
SMILESCOc1cc(OC)c2[nH]c(C(=O)OC(C)C(=O)N3CCc4ccccc4C3)cc2c1
InChIInChI=1S/C23H24N2O5/c1-14(22(26)25-9-8-15-6-4-5-7-16(15)13-25)30-23(27)19-11-17-10-18(28-2)12-20(29-3)21(17)24-19/h4-7,10-12,14,24H,8-9,13H2,1-3H3
InChIKeyIFZIAOJKBIEGFG-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.32
Rot. Bonds5

About [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate

[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate (PubChem CID 46543149) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate
PubChem CID46543149
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate
SMILESCOc1cc(OC)c2[nH]c(C(=O)OC(C)C(=O)N3CCc4ccccc4C3)cc2c1
InChIInChI=1S/C23H24N2O5/c1-14(22(26)25-9-8-15-6-4-5-7-16(15)13-25)30-23(27)19-11-17-10-18(28-2)12-20(29-3)21(17)24-19/h4-7,10-12,14,24H,8-9,13H2,1-3H3
InChIKeyIFZIAOJKBIEGFG-UHFFFAOYSA-N
XLogP3.32
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate 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

[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7766907
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-oxo-1H-quinoline-2-carboxylate
CID 7507116
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605244
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8657183
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 40746157
4-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]oxy-3-methoxybenzaldehyde
CID 28537211
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7797918
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate
CID 30757345
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 7760002
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 7844438
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777094
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7859658

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate?
The IUPAC name of [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate (CID 46543149) is [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate.
What is the SMILES notation for [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate?
The canonical SMILES for [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate is COc1cc(OC)c2[nH]c(C(=O)OC(C)C(=O)N3CCc4ccccc4C3)cc2c1.
What is the InChIKey of [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate?
The InChIKey is IFZIAOJKBIEGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-14(22(26)25-9-8-15-6-4-5-7-16(15)13-25)30-23(27)19-11-17-10-18(28-2)12-20(29-3)21(17)24-19/h4-7,10-12,14,24H,8-9,13H2,1-3H3.
What are the key properties of [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate?
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate has a molecular weight of 408.45 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 46543149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).