2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(1H-indol-3-yl)-3H-isoindol-1-one

C27H23N3O2 — CID 5181055

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(1H-indol-3-yl)-3H-isoindol-1-one
SMILESO=C(CN1C(=O)c2ccccc2C1c1c[nH]c2ccccc12)N1CCc2ccccc2C1
InChIInChI=1S/C27H23N3O2/c31-25(29-14-13-18-7-1-2-8-19(18)16-29)17-30-26(21-10-3-4-11-22(21)27(30)32)23-15-28-24-12-6-5-9-20(23)24/h1-12,15,26,28H,13-14,16-17H2
InChIKeyMDEQSCWVRSFVMG-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.30
Rot. Bonds3

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(1H-indol-3-yl)-3H-isoindol-1-one

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(1H-indol-3-yl)-3H-isoindol-1-one (PubChem CID 5181055) has the molecular formula C27H23N3O2 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(1H-indol-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(1H-indol-3-yl)-3H-isoindol-1-one
PubChem CID5181055
Molecular FormulaC27H23N3O2
Molecular Weight421.50 g/mol
Exact Mass421.18
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(1H-indol-3-yl)-3H-isoindol-1-one
SMILESO=C(CN1C(=O)c2ccccc2C1c1c[nH]c2ccccc12)N1CCc2ccccc2C1
InChIInChI=1S/C27H23N3O2/c31-25(29-14-13-18-7-1-2-8-19(18)16-29)17-30-26(21-10-3-4-11-22(21)27(30)32)23-15-28-24-12-6-5-9-20(23)24/h1-12,15,26,28H,13-14,16-17H2
InChIKeyMDEQSCWVRSFVMG-UHFFFAOYSA-N
XLogP4.30
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(1H-indol-3-yl)-3H-isoindol-1-one with MolForge

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Related Compounds

N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide
CID 11898675
2-[(1R)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(2-methoxyethyl)acetamide
CID 7336774
2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 7343328
2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(3-methylbutyl)acetamide
CID 45133702
3-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N,N-dimethylpropanamide
CID 40963917
2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-[(2R)-octan-2-yl]acetamide
CID 7343349
methyl 2-[[2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetyl]amino]-4-methylpentanoate
CID 4212870
N-[(2R)-2-ethylhexyl]-2-[(1R)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide
CID 7343333
(3S)-3-[2-(4-methylphenyl)-1H-indol-3-yl]-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
CID 28523344
(3aR,7aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2489759
(3S)-2-[(2S)-1-hydroxypropan-2-yl]-3-(1H-indol-3-yl)-3H-isoindol-1-one
CID 7341830
(6aS)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 99990290

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(1H-indol-3-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(1H-indol-3-yl)-3H-isoindol-1-one (CID 5181055) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(1H-indol-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(1H-indol-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(1H-indol-3-yl)-3H-isoindol-1-one is O=C(CN1C(=O)c2ccccc2C1c1c[nH]c2ccccc12)N1CCc2ccccc2C1.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(1H-indol-3-yl)-3H-isoindol-1-one?
The InChIKey is MDEQSCWVRSFVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2/c31-25(29-14-13-18-7-1-2-8-19(18)16-29)17-30-26(21-10-3-4-11-22(21)27(30)32)23-15-28-24-12-6-5-9-20(23)24/h1-12,15,26,28H,13-14,16-17H2.
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(1H-indol-3-yl)-3H-isoindol-1-one?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(1H-indol-3-yl)-3H-isoindol-1-one has a molecular weight of 421.50 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(1H-indol-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 5181055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).