7-(benzenesulfonyl)-1-[(3,4-dimethylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylic acid

C₂₇H₂₄N₂O₅S — CID 151771436

About 7-(benzenesulfonyl)-1-[(3,4-dimethylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylic acid

7-(benzenesulfonyl)-1-[(3,4-dimethylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylic acid (PubChem CID 151771436) has the molecular formula C₂₇H₂₄N₂O₅S and a molecular weight of 488.57 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-1-[(3,4-dimethylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-(benzenesulfonyl)-1-[(3,4-dimethylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylic acid
• PubChem CID: 151771436
• Molecular Formula: C₂₇H₂₄N₂O₅S
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.14
• IUPAC Name: 7-(benzenesulfonyl)-1-[(3,4-dimethylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylic acid
• SMILES: Cc1ccc(Cn2c(C(=O)O)cc3c2-c2[nH]c(=O)c(S(=O)(=O)c4ccccc4)cc2CC3)cc1C
• InChI: InChI=1S/C27H24N2O5S/c1-16-8-9-18(12-17(16)2)15-29-22(27(31)32)13-20-11-10-19-14-23(26(30)28-24(19)25(20)29)35(33,34)21-6-4-3-5-7-21/h3-9,12-14H,10-11,15H2,1-2H3,(H,28,30)(H,31,32)
• InChIKey: RSQYFVXIQCEWAO-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 109.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-1-[(3,4-dimethylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylic acid?

The IUPAC name of 7-(benzenesulfonyl)-1-[(3,4-dimethylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylic acid (CID 151771436) is 7-(benzenesulfonyl)-1-[(3,4-dimethylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylic acid.

What is the SMILES notation for 7-(benzenesulfonyl)-1-[(3,4-dimethylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylic acid?

The canonical SMILES for 7-(benzenesulfonyl)-1-[(3,4-dimethylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylic acid is Cc1ccc(Cn2c(C(=O)O)cc3c2-c2[nH]c(=O)c(S(=O)(=O)c4ccccc4)cc2CC3)cc1C.

What is the InChIKey of 7-(benzenesulfonyl)-1-[(3,4-dimethylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylic acid?

The InChIKey is RSQYFVXIQCEWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5S/c1-16-8-9-18(12-17(16)2)15-29-22(27(31)32)13-20-11-10-19-14-23(26(30)28-24(19)25(20)29)35(33,34)21-6-4-3-5-7-21/h3-9,12-14H,10-11,15H2,1-2H3,(H,28,30)(H,31,32).

What are the key properties of 7-(benzenesulfonyl)-1-[(3,4-dimethylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylic acid?

7-(benzenesulfonyl)-1-[(3,4-dimethylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylic acid has a molecular weight of 488.57 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(benzenesulfonyl)-1-[(3,4-dimethylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylic acid is sourced from PubChem (CID 151771436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151771436 — identifiers, structure, computed properties (public domain)

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