2-(1H-indol-5-yl)-3,4-dihydro-1H-isoquinoline

C17H16N2 — CID 110454620

IUPAC2-(1H-indol-5-yl)-3,4-dihydro-1H-isoquinoline
SMILESc1ccc2c(c1)CCN(c1ccc3[nH]ccc3c1)C2
InChIInChI=1S/C17H16N2/c1-2-4-15-12-19(10-8-13(15)3-1)16-5-6-17-14(11-16)7-9-18-17/h1-7,9,11,18H,8,10,12H2
InChIKeyKIJMTHYSUNASTO-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.73
Rot. Bonds1

About 2-(1H-indol-5-yl)-3,4-dihydro-1H-isoquinoline

2-(1H-indol-5-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 110454620) has the molecular formula C17H16N2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-(1H-indol-5-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(1H-indol-5-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID110454620
Molecular FormulaC17H16N2
Molecular Weight248.33 g/mol
Exact Mass248.13
IUPAC Name2-(1H-indol-5-yl)-3,4-dihydro-1H-isoquinoline
SMILESc1ccc2c(c1)CCN(c1ccc3[nH]ccc3c1)C2
InChIInChI=1S/C17H16N2/c1-2-4-15-12-19(10-8-13(15)3-1)16-5-6-17-14(11-16)7-9-18-17/h1-7,9,11,18H,8,10,12H2
InChIKeyKIJMTHYSUNASTO-UHFFFAOYSA-N
XLogP3.73
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-5-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(1H-indol-5-yl)-3,4-dihydro-1H-isoquinoline (CID 110454620) is 2-(1H-indol-5-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(1H-indol-5-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(1H-indol-5-yl)-3,4-dihydro-1H-isoquinoline is c1ccc2c(c1)CCN(c1ccc3[nH]ccc3c1)C2.
What is the InChIKey of 2-(1H-indol-5-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is KIJMTHYSUNASTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2/c1-2-4-15-12-19(10-8-13(15)3-1)16-5-6-17-14(11-16)7-9-18-17/h1-7,9,11,18H,8,10,12H2.
What are the key properties of 2-(1H-indol-5-yl)-3,4-dihydro-1H-isoquinoline?
2-(1H-indol-5-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 248.33 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-5-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 110454620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).