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

C27H24N2O5S — CID 151771436

IUPAC7-(benzenesulfonyl)-1-[(3,4-dimethylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylic acid
SMILESCc1ccc(Cn2c(C(=O)O)cc3c2-c2[nH]c(=O)c(S(=O)(=O)c4ccccc4)cc2CC3)cc1C
InChIInChI=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)
InChIKeyRSQYFVXIQCEWAO-UHFFFAOYSA-N
MW488.57 g/mol
LogP4.14
Rot. Bonds5

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 Name7-(benzenesulfonyl)-1-[(3,4-dimethylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylic acid
PubChem CID151771436
Molecular FormulaC27H24N2O5S
Molecular Weight488.57 g/mol
Exact Mass488.14
IUPAC Name7-(benzenesulfonyl)-1-[(3,4-dimethylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylic acid
SMILESCc1ccc(Cn2c(C(=O)O)cc3c2-c2[nH]c(=O)c(S(=O)(=O)c4ccccc4)cc2CC3)cc1C
InChIInChI=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)
InChIKeyRSQYFVXIQCEWAO-UHFFFAOYSA-N
XLogP4.14
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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).