2-phenyl-1H-pyrrolo[2,3-f]isoquinoline-3-carbaldehyde

C18H12N2O — CID 86640250

IUPAC2-phenyl-1H-pyrrolo[2,3-f]isoquinoline-3-carbaldehyde
SMILESO=Cc1c(-c2ccccc2)[nH]c2c1ccc1cnccc12
InChIInChI=1S/C18H12N2O/c21-11-16-15-7-6-13-10-19-9-8-14(13)18(15)20-17(16)12-4-2-1-3-5-12/h1-11,20H
InChIKeyUQTBAINSBZIJHO-UHFFFAOYSA-N
MW272.31 g/mol
LogP4.20
Rot. Bonds2

About 2-phenyl-1H-pyrrolo[2,3-f]isoquinoline-3-carbaldehyde

2-phenyl-1H-pyrrolo[2,3-f]isoquinoline-3-carbaldehyde (PubChem CID 86640250) has the molecular formula C18H12N2O and a molecular weight of 272.31 g/mol. Its IUPAC name is 2-phenyl-1H-pyrrolo[2,3-f]isoquinoline-3-carbaldehyde.

Molecular Properties

Compound Name2-phenyl-1H-pyrrolo[2,3-f]isoquinoline-3-carbaldehyde
PubChem CID86640250
Molecular FormulaC18H12N2O
Molecular Weight272.31 g/mol
Exact Mass272.09
IUPAC Name2-phenyl-1H-pyrrolo[2,3-f]isoquinoline-3-carbaldehyde
SMILESO=Cc1c(-c2ccccc2)[nH]c2c1ccc1cnccc12
InChIInChI=1S/C18H12N2O/c21-11-16-15-7-6-13-10-19-9-8-14(13)18(15)20-17(16)12-4-2-1-3-5-12/h1-11,20H
InChIKeyUQTBAINSBZIJHO-UHFFFAOYSA-N
XLogP4.20
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1H-pyrrolo[2,3-f]isoquinoline-3-carbaldehyde?
The IUPAC name of 2-phenyl-1H-pyrrolo[2,3-f]isoquinoline-3-carbaldehyde (CID 86640250) is 2-phenyl-1H-pyrrolo[2,3-f]isoquinoline-3-carbaldehyde.
What is the SMILES notation for 2-phenyl-1H-pyrrolo[2,3-f]isoquinoline-3-carbaldehyde?
The canonical SMILES for 2-phenyl-1H-pyrrolo[2,3-f]isoquinoline-3-carbaldehyde is O=Cc1c(-c2ccccc2)[nH]c2c1ccc1cnccc12.
What is the InChIKey of 2-phenyl-1H-pyrrolo[2,3-f]isoquinoline-3-carbaldehyde?
The InChIKey is UQTBAINSBZIJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O/c21-11-16-15-7-6-13-10-19-9-8-14(13)18(15)20-17(16)12-4-2-1-3-5-12/h1-11,20H.
What are the key properties of 2-phenyl-1H-pyrrolo[2,3-f]isoquinoline-3-carbaldehyde?
2-phenyl-1H-pyrrolo[2,3-f]isoquinoline-3-carbaldehyde has a molecular weight of 272.31 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1H-pyrrolo[2,3-f]isoquinoline-3-carbaldehyde is sourced from PubChem (CID 86640250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).