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

C17H17N3 — CID 21462980

IUPAC2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline
SMILESc1ccc2c(c1)CCN(Cc1c[nH]c3ncccc13)C2
InChIInChI=1S/C17H17N3/c1-2-5-14-11-20(9-7-13(14)4-1)12-15-10-19-17-16(15)6-3-8-18-17/h1-6,8,10H,7,9,11-12H2,(H,18,19)
InChIKeyBGJDVOKZOHLJPT-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.12
Rot. Bonds2

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

2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 21462980) has the molecular formula C17H17N3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID21462980
Molecular FormulaC17H17N3
Molecular Weight263.34 g/mol
Exact Mass263.14
IUPAC Name2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline
SMILESc1ccc2c(c1)CCN(Cc1c[nH]c3ncccc13)C2
InChIInChI=1S/C17H17N3/c1-2-5-14-11-20(9-7-13(14)4-1)12-15-10-19-17-16(15)6-3-8-18-17/h1-6,8,10H,7,9,11-12H2,(H,18,19)
InChIKeyBGJDVOKZOHLJPT-UHFFFAOYSA-N
XLogP3.12
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline (CID 21462980) is 2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline is c1ccc2c(c1)CCN(Cc1c[nH]c3ncccc13)C2.
What is the InChIKey of 2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is BGJDVOKZOHLJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3/c1-2-5-14-11-20(9-7-13(14)4-1)12-15-10-19-17-16(15)6-3-8-18-17/h1-6,8,10H,7,9,11-12H2,(H,18,19).
What are the key properties of 2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline?
2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 263.34 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 21462980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).