1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indole-3-carbaldehyde

C20H18N2O2 — CID 951768

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indole-3-carbaldehyde
SMILESO=Cc1cn(CC(=O)N2CCc3ccccc3C2)c2ccccc12
InChIInChI=1S/C20H18N2O2/c23-14-17-12-22(19-8-4-3-7-18(17)19)13-20(24)21-10-9-15-5-1-2-6-16(15)11-21/h1-8,12,14H,9-11,13H2
InChIKeyAYWZPQNFCBIXHR-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.04
Rot. Bonds3

About 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indole-3-carbaldehyde

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indole-3-carbaldehyde (PubChem CID 951768) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indole-3-carbaldehyde.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indole-3-carbaldehyde
PubChem CID951768
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indole-3-carbaldehyde
SMILESO=Cc1cn(CC(=O)N2CCc3ccccc3C2)c2ccccc12
InChIInChI=1S/C20H18N2O2/c23-14-17-12-22(19-8-4-3-7-18(17)19)13-20(24)21-10-9-15-5-1-2-6-16(15)11-21/h1-8,12,14H,9-11,13H2
InChIKeyAYWZPQNFCBIXHR-UHFFFAOYSA-N
XLogP3.04
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indole-3-carboxamide
CID 47059443
1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indole-3-carbaldehyde
CID 820162
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-indol-1-ylethanone
CID 39338416
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]ethane-1,2-dione
CID 4075467
2-(3-formylindol-1-yl)acetate
CID 3544186
1-[2-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indole-3-carboxamide
CID 47061374
(5Z)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126385784
2-[3-(hydroxyiminomethyl)indol-1-yl]-1-morpholin-4-ylethanone
CID 662696
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
1-[2-(4-methylphenyl)-2-oxoethyl]indole-3-carbaldehyde
CID 176509047
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanoyl]piperazine-1-carbaldehyde
CID 108944693
1-[(4-methylpiperazin-1-yl)methyl]indole-3-carbaldehyde
CID 82164234

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indole-3-carbaldehyde?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indole-3-carbaldehyde (CID 951768) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indole-3-carbaldehyde.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indole-3-carbaldehyde?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indole-3-carbaldehyde is O=Cc1cn(CC(=O)N2CCc3ccccc3C2)c2ccccc12.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indole-3-carbaldehyde?
The InChIKey is AYWZPQNFCBIXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c23-14-17-12-22(19-8-4-3-7-18(17)19)13-20(24)21-10-9-15-5-1-2-6-16(15)11-21/h1-8,12,14H,9-11,13H2.
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indole-3-carbaldehyde?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indole-3-carbaldehyde has a molecular weight of 318.38 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]indole-3-carbaldehyde is sourced from PubChem (CID 951768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).