[1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinolin-3-yl]-(4-methylphenyl)methanone

C26H27NO5S2 — CID 1050632

IUPAC[1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinolin-3-yl]-(4-methylphenyl)methanone
SMILESCCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c3ccccc3ccn2c1C(=O)c1ccc(C)cc1
InChIInChI=1S/C26H27NO5S2/c1-4-16-33(29,30)25-22-21-9-7-6-8-19(21)14-15-27(22)23(26(25)34(31,32)17-5-2)24(28)20-12-10-18(3)11-13-20/h6-15H,4-5,16-17H2,1-3H3
InChIKeyQOMHDOHTGKUJER-UHFFFAOYSA-N
MW497.64 g/mol
LogP5.00
Rot. Bonds8

About [1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinolin-3-yl]-(4-methylphenyl)methanone

[1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinolin-3-yl]-(4-methylphenyl)methanone (PubChem CID 1050632) has the molecular formula C26H27NO5S2 and a molecular weight of 497.64 g/mol. Its IUPAC name is [1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinolin-3-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinolin-3-yl]-(4-methylphenyl)methanone
PubChem CID1050632
Molecular FormulaC26H27NO5S2
Molecular Weight497.64 g/mol
Exact Mass497.13
IUPAC Name[1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinolin-3-yl]-(4-methylphenyl)methanone
SMILESCCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c3ccccc3ccn2c1C(=O)c1ccc(C)cc1
InChIInChI=1S/C26H27NO5S2/c1-4-16-33(29,30)25-22-21-9-7-6-8-19(21)14-15-27(22)23(26(25)34(31,32)17-5-2)24(28)20-12-10-18(3)11-13-20/h6-15H,4-5,16-17H2,1-3H3
InChIKeyQOMHDOHTGKUJER-UHFFFAOYSA-N
XLogP5.00
TPSA89.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinolin-3-yl]-(4-methylphenyl)methanone?
The IUPAC name of [1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinolin-3-yl]-(4-methylphenyl)methanone (CID 1050632) is [1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinolin-3-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinolin-3-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinolin-3-yl]-(4-methylphenyl)methanone is CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c3ccccc3ccn2c1C(=O)c1ccc(C)cc1.
What is the InChIKey of [1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinolin-3-yl]-(4-methylphenyl)methanone?
The InChIKey is QOMHDOHTGKUJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5S2/c1-4-16-33(29,30)25-22-21-9-7-6-8-19(21)14-15-27(22)23(26(25)34(31,32)17-5-2)24(28)20-12-10-18(3)11-13-20/h6-15H,4-5,16-17H2,1-3H3.
What are the key properties of [1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinolin-3-yl]-(4-methylphenyl)methanone?
[1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinolin-3-yl]-(4-methylphenyl)methanone has a molecular weight of 497.64 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-bis(propylsulfonyl)pyrrolo[2,1-a]isoquinolin-3-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 1050632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).