9-(benzenesulfonyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;but-2-enedioic acid

C27H25N3O7S — CID 67885757

IUPAC9-(benzenesulfonyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;but-2-enedioic acid
SMILESCc1[nH]cnc1CC1CCc2c(c3ccccc3n2S(=O)(=O)c2ccccc2)C1=O.O=C(O)C=CC(=O)O
InChIInChI=1S/C23H21N3O3S.C4H4O4/c1-15-19(25-14-24-15)13-16-11-12-21-22(23(16)27)18-9-5-6-10-20(18)26(21)30(28,29)17-7-3-2-4-8-17;5-3(6)1-2-4(7)8/h2-10,14,16H,11-13H2,1H3,(H,24,25);1-2H,(H,5,6)(H,7,8)
InChIKeyRETKIGKCXWRDNY-UHFFFAOYSA-N
MW535.58 g/mol
LogP3.61
Rot. Bonds6

About 9-(benzenesulfonyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;but-2-enedioic acid

9-(benzenesulfonyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;but-2-enedioic acid (PubChem CID 67885757) has the molecular formula C27H25N3O7S and a molecular weight of 535.58 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;but-2-enedioic acid.

Molecular Properties

Compound Name9-(benzenesulfonyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;but-2-enedioic acid
PubChem CID67885757
Molecular FormulaC27H25N3O7S
Molecular Weight535.58 g/mol
Exact Mass535.14
IUPAC Name9-(benzenesulfonyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;but-2-enedioic acid
SMILESCc1[nH]cnc1CC1CCc2c(c3ccccc3n2S(=O)(=O)c2ccccc2)C1=O.O=C(O)C=CC(=O)O
InChIInChI=1S/C23H21N3O3S.C4H4O4/c1-15-19(25-14-24-15)13-16-11-12-21-22(23(16)27)18-9-5-6-10-20(18)26(21)30(28,29)17-7-3-2-4-8-17;5-3(6)1-2-4(7)8/h2-10,14,16H,11-13H2,1H3,(H,24,25);1-2H,(H,5,6)(H,7,8)
InChIKeyRETKIGKCXWRDNY-UHFFFAOYSA-N
XLogP3.61
TPSA159.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.58
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;but-2-enedioic acid?
The IUPAC name of 9-(benzenesulfonyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;but-2-enedioic acid (CID 67885757) is 9-(benzenesulfonyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;but-2-enedioic acid.
What is the SMILES notation for 9-(benzenesulfonyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;but-2-enedioic acid?
The canonical SMILES for 9-(benzenesulfonyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;but-2-enedioic acid is Cc1[nH]cnc1CC1CCc2c(c3ccccc3n2S(=O)(=O)c2ccccc2)C1=O.O=C(O)C=CC(=O)O.
What is the InChIKey of 9-(benzenesulfonyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;but-2-enedioic acid?
The InChIKey is RETKIGKCXWRDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S.C4H4O4/c1-15-19(25-14-24-15)13-16-11-12-21-22(23(16)27)18-9-5-6-10-20(18)26(21)30(28,29)17-7-3-2-4-8-17;5-3(6)1-2-4(7)8/h2-10,14,16H,11-13H2,1H3,(H,24,25);1-2H,(H,5,6)(H,7,8).
What are the key properties of 9-(benzenesulfonyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;but-2-enedioic acid?
9-(benzenesulfonyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;but-2-enedioic acid has a molecular weight of 535.58 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3-dihydro-1H-carbazol-4-one;but-2-enedioic acid is sourced from PubChem (CID 67885757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).