1-(1H-indol-3-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone

C19H19N2O+ — CID 6953992

IUPAC1-(1H-indol-3-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone
SMILESO=C(C[NH+]1CCc2ccccc2C1)c1c[nH]c2ccccc12
InChIInChI=1S/C19H18N2O/c22-19(17-11-20-18-8-4-3-7-16(17)18)13-21-10-9-14-5-1-2-6-15(14)12-21/h1-8,11,20H,9-10,12-13H2/p+1
InChIKeyHMDFCJGKVMBELC-UHFFFAOYSA-O
MW291.37 g/mol
LogP1.99
Rot. Bonds3

About 1-(1H-indol-3-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone

1-(1H-indol-3-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone (PubChem CID 6953992) has the molecular formula C19H19N2O+ and a molecular weight of 291.37 g/mol. Its IUPAC name is 1-(1H-indol-3-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone.

Molecular Properties

Compound Name1-(1H-indol-3-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone
PubChem CID6953992
Molecular FormulaC19H19N2O+
Molecular Weight291.37 g/mol
Exact Mass291.15
IUPAC Name1-(1H-indol-3-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone
SMILESO=C(C[NH+]1CCc2ccccc2C1)c1c[nH]c2ccccc12
InChIInChI=1S/C19H18N2O/c22-19(17-11-20-18-8-4-3-7-16(17)18)13-21-10-9-14-5-1-2-6-15(14)12-21/h1-8,11,20H,9-10,12-13H2/p+1
InChIKeyHMDFCJGKVMBELC-UHFFFAOYSA-O
XLogP1.99
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(1H-indol-3-yl)-2-piperidin-1-ium-1-ylethanone
CID 6938363
(1R)-1-(1H-indol-3-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanol
CID 6954159
1-(1H-indol-3-yl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]ethanone
CID 7358174
1-(1H-indol-3-yl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]ethanone
CID 7358173
2-bromo-1-(1H-indol-3-yl)ethanone
CID 11310936
2-fluoro-1-(1H-indol-3-yl)ethanone
CID 174847348
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-1-(1H-indol-3-yl)ethanone
CID 7372799
3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate
CID 42177125
[2-(1H-indol-3-yl)-2-oxoethyl]phosphonic acid
CID 102129257
4-(2-hydroxyethyl)-N-(1H-indol-3-yl)piperazin-4-ium-1-carboxamide
CID 7615912
1-(1H-indol-3-yl)-2-pyrrolidin-1-ylethanone
CID 913151
2-(4-fluorophenyl)-1-(1H-indol-3-yl)ethanone
CID 43339236

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-3-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone?
The IUPAC name of 1-(1H-indol-3-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone (CID 6953992) is 1-(1H-indol-3-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone.
What is the SMILES notation for 1-(1H-indol-3-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone?
The canonical SMILES for 1-(1H-indol-3-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone is O=C(C[NH+]1CCc2ccccc2C1)c1c[nH]c2ccccc12.
What is the InChIKey of 1-(1H-indol-3-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone?
The InChIKey is HMDFCJGKVMBELC-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18N2O/c22-19(17-11-20-18-8-4-3-7-16(17)18)13-21-10-9-14-5-1-2-6-15(14)12-21/h1-8,11,20H,9-10,12-13H2/p+1.
What are the key properties of 1-(1H-indol-3-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone?
1-(1H-indol-3-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone has a molecular weight of 291.37 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-3-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethanone is sourced from PubChem (CID 6953992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).