methyl 2-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C24H23N3O3 — CID 112798431

IUPACmethyl 2-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1CC(=O)c1cn(CCC#N)c2ccccc12
InChIInChI=1S/C24H23N3O3/c1-30-24(29)22-13-17-7-2-3-8-18(17)14-27(22)16-23(28)20-15-26(12-6-11-25)21-10-5-4-9-19(20)21/h2-5,7-10,15,22H,6,12-14,16H2,1H3
InChIKeyVCOMKSRTJBXWGO-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.34
Rot. Bonds6

About methyl 2-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 112798431) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is methyl 2-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID112798431
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Namemethyl 2-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1CC(=O)c1cn(CCC#N)c2ccccc12
InChIInChI=1S/C24H23N3O3/c1-30-24(29)22-13-17-7-2-3-8-18(17)14-27(22)16-23(28)20-15-26(12-6-11-25)21-10-5-4-9-19(20)21/h2-5,7-10,15,22H,6,12-14,16H2,1H3
InChIKeyVCOMKSRTJBXWGO-UHFFFAOYSA-N
XLogP3.34
TPSA75.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-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

[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] (3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55937503
3-[3-[2-[4-(2-methoxyacetyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile
CID 55841909
tert-butyl N-[1-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]piperidin-4-yl]carbamate
CID 56524848
3-[3-[2-[2-hydroxyethyl(methyl)amino]acetyl]indol-1-yl]propanenitrile
CID 110880242
1-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]-N-(3-methylbutan-2-yl)piperidine-4-carboxamide
CID 56526464
3-[3-[2-[butyl(methyl)amino]acetyl]indol-1-yl]propanenitrile
CID 86909797
3-[3-[2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetyl]indol-1-yl]propanenitrile
CID 122158284
methyl (3R)-2-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8693763
methyl (3S)-2-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8693785
3-[3-[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]indol-1-yl]propanenitrile
CID 7634007
[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7224466
3-[3-[2-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]acetyl]indol-1-yl]propanenitrile
CID 55566277

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 112798431) is methyl 2-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1CC(=O)c1cn(CCC#N)c2ccccc12.
What is the InChIKey of methyl 2-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is VCOMKSRTJBXWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-30-24(29)22-13-17-7-2-3-8-18(17)14-27(22)16-23(28)20-15-26(12-6-11-25)21-10-5-4-9-19(20)21/h2-5,7-10,15,22H,6,12-14,16H2,1H3.
What are the key properties of methyl 2-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 401.47 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[1-(2-cyanoethyl)indol-3-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 112798431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).