(2,3-dibenzoylpyrrolo[2,1-a]isoquinolin-1-yl)-phenylmethanone

C33H21NO3 — CID 10345044

IUPAC(2,3-dibenzoylpyrrolo[2,1-a]isoquinolin-1-yl)-phenylmethanone
SMILESO=C(c1ccccc1)c1c(C(=O)c2ccccc2)c2c3ccccc3ccn2c1C(=O)c1ccccc1
InChIInChI=1S/C33H21NO3/c35-31(23-13-4-1-5-14-23)27-28(32(36)24-15-6-2-7-16-24)30(33(37)25-17-8-3-9-18-25)34-21-20-22-12-10-11-19-26(22)29(27)34/h1-21H
InChIKeyCCLPZSLHSWWHLL-UHFFFAOYSA-N
MW479.54 g/mol
LogP6.79
Rot. Bonds6

About (2,3-dibenzoylpyrrolo[2,1-a]isoquinolin-1-yl)-phenylmethanone

(2,3-dibenzoylpyrrolo[2,1-a]isoquinolin-1-yl)-phenylmethanone (PubChem CID 10345044) has the molecular formula C33H21NO3 and a molecular weight of 479.54 g/mol. Its IUPAC name is (2,3-dibenzoylpyrrolo[2,1-a]isoquinolin-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(2,3-dibenzoylpyrrolo[2,1-a]isoquinolin-1-yl)-phenylmethanone
PubChem CID10345044
Molecular FormulaC33H21NO3
Molecular Weight479.54 g/mol
Exact Mass479.15
IUPAC Name(2,3-dibenzoylpyrrolo[2,1-a]isoquinolin-1-yl)-phenylmethanone
SMILESO=C(c1ccccc1)c1c(C(=O)c2ccccc2)c2c3ccccc3ccn2c1C(=O)c1ccccc1
InChIInChI=1S/C33H21NO3/c35-31(23-13-4-1-5-14-23)27-28(32(36)24-15-6-2-7-16-24)30(33(37)25-17-8-3-9-18-25)34-21-20-22-12-10-11-19-26(22)29(27)34/h1-21H
InChIKeyCCLPZSLHSWWHLL-UHFFFAOYSA-N
XLogP6.79
TPSA55.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,3-dibenzoylpyrrolo[2,1-a]isoquinolin-1-yl)-phenylmethanone?
The IUPAC name of (2,3-dibenzoylpyrrolo[2,1-a]isoquinolin-1-yl)-phenylmethanone (CID 10345044) is (2,3-dibenzoylpyrrolo[2,1-a]isoquinolin-1-yl)-phenylmethanone.
What is the SMILES notation for (2,3-dibenzoylpyrrolo[2,1-a]isoquinolin-1-yl)-phenylmethanone?
The canonical SMILES for (2,3-dibenzoylpyrrolo[2,1-a]isoquinolin-1-yl)-phenylmethanone is O=C(c1ccccc1)c1c(C(=O)c2ccccc2)c2c3ccccc3ccn2c1C(=O)c1ccccc1.
What is the InChIKey of (2,3-dibenzoylpyrrolo[2,1-a]isoquinolin-1-yl)-phenylmethanone?
The InChIKey is CCLPZSLHSWWHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21NO3/c35-31(23-13-4-1-5-14-23)27-28(32(36)24-15-6-2-7-16-24)30(33(37)25-17-8-3-9-18-25)34-21-20-22-12-10-11-19-26(22)29(27)34/h1-21H.
What are the key properties of (2,3-dibenzoylpyrrolo[2,1-a]isoquinolin-1-yl)-phenylmethanone?
(2,3-dibenzoylpyrrolo[2,1-a]isoquinolin-1-yl)-phenylmethanone has a molecular weight of 479.54 g/mol, XLogP of 6.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dibenzoylpyrrolo[2,1-a]isoquinolin-1-yl)-phenylmethanone is sourced from PubChem (CID 10345044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).