5-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline

C23H21N3 — CID 23209004

IUPAC5-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline
SMILESc1ccc(-c2cccc3c2CCN(Cc2c[nH]c4ncccc24)C3)cc1
InChIInChI=1S/C23H21N3/c1-2-6-17(7-3-1)20-9-4-8-18-15-26(13-11-21(18)20)16-19-14-25-23-22(19)10-5-12-24-23/h1-10,12,14H,11,13,15-16H2,(H,24,25)
InChIKeyOJMJIBFNDKTNEE-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.79
Rot. Bonds3

About 5-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline

5-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 23209004) has the molecular formula C23H21N3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 5-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name5-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID23209004
Molecular FormulaC23H21N3
Molecular Weight339.44 g/mol
Exact Mass339.17
IUPAC Name5-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline
SMILESc1ccc(-c2cccc3c2CCN(Cc2c[nH]c4ncccc24)C3)cc1
InChIInChI=1S/C23H21N3/c1-2-6-17(7-3-1)20-9-4-8-18-15-26(13-11-21(18)20)16-19-14-25-23-22(19)10-5-12-24-23/h1-10,12,14H,11,13,15-16H2,(H,24,25)
InChIKeyOJMJIBFNDKTNEE-UHFFFAOYSA-N
XLogP4.79
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 5-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline (CID 23209004) is 5-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 5-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 5-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline is c1ccc(-c2cccc3c2CCN(Cc2c[nH]c4ncccc24)C3)cc1.
What is the InChIKey of 5-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is OJMJIBFNDKTNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3/c1-2-6-17(7-3-1)20-9-4-8-18-15-26(13-11-21(18)20)16-19-14-25-23-22(19)10-5-12-24-23/h1-10,12,14H,11,13,15-16H2,(H,24,25).
What are the key properties of 5-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline?
5-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 339.44 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 23209004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).