bis[1-(4-phenylbut-2-enylsulfonyl)indol-2-yl]methanone

C37H32N2O5S2 — CID 175270823

IUPACbis[1-(4-phenylbut-2-enylsulfonyl)indol-2-yl]methanone
SMILESO=C(c1cc2ccccc2n1S(=O)(=O)CC=CCc1ccccc1)c1cc2ccccc2n1S(=O)(=O)CC=CCc1ccccc1
InChIInChI=1S/C37H32N2O5S2/c40-37(35-27-31-21-7-9-23-33(31)38(35)45(41,42)25-13-11-19-29-15-3-1-4-16-29)36-28-32-22-8-10-24-34(32)39(36)46(43,44)26-14-12-20-30-17-5-2-6-18-30/h1-18,21-24,27-28H,19-20,25-26H2
InChIKeyUCACILAPESKDAQ-UHFFFAOYSA-N
MW648.81 g/mol
LogP6.78
Rot. Bonds12

About bis[1-(4-phenylbut-2-enylsulfonyl)indol-2-yl]methanone

bis[1-(4-phenylbut-2-enylsulfonyl)indol-2-yl]methanone (PubChem CID 175270823) has the molecular formula C37H32N2O5S2 and a molecular weight of 648.81 g/mol. Its IUPAC name is bis[1-(4-phenylbut-2-enylsulfonyl)indol-2-yl]methanone.

Molecular Properties

Compound Namebis[1-(4-phenylbut-2-enylsulfonyl)indol-2-yl]methanone
PubChem CID175270823
Molecular FormulaC37H32N2O5S2
Molecular Weight648.81 g/mol
Exact Mass648.18
IUPAC Namebis[1-(4-phenylbut-2-enylsulfonyl)indol-2-yl]methanone
SMILESO=C(c1cc2ccccc2n1S(=O)(=O)CC=CCc1ccccc1)c1cc2ccccc2n1S(=O)(=O)CC=CCc1ccccc1
InChIInChI=1S/C37H32N2O5S2/c40-37(35-27-31-21-7-9-23-33(31)38(35)45(41,42)25-13-11-19-29-15-3-1-4-16-29)36-28-32-22-8-10-24-34(32)39(36)46(43,44)26-14-12-20-30-17-5-2-6-18-30/h1-18,21-24,27-28H,19-20,25-26H2
InChIKeyUCACILAPESKDAQ-UHFFFAOYSA-N
XLogP6.78
TPSA95.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.81
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[1-(4-phenylbut-2-enylsulfonyl)indol-2-yl]methanone?
The IUPAC name of bis[1-(4-phenylbut-2-enylsulfonyl)indol-2-yl]methanone (CID 175270823) is bis[1-(4-phenylbut-2-enylsulfonyl)indol-2-yl]methanone.
What is the SMILES notation for bis[1-(4-phenylbut-2-enylsulfonyl)indol-2-yl]methanone?
The canonical SMILES for bis[1-(4-phenylbut-2-enylsulfonyl)indol-2-yl]methanone is O=C(c1cc2ccccc2n1S(=O)(=O)CC=CCc1ccccc1)c1cc2ccccc2n1S(=O)(=O)CC=CCc1ccccc1.
What is the InChIKey of bis[1-(4-phenylbut-2-enylsulfonyl)indol-2-yl]methanone?
The InChIKey is UCACILAPESKDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N2O5S2/c40-37(35-27-31-21-7-9-23-33(31)38(35)45(41,42)25-13-11-19-29-15-3-1-4-16-29)36-28-32-22-8-10-24-34(32)39(36)46(43,44)26-14-12-20-30-17-5-2-6-18-30/h1-18,21-24,27-28H,19-20,25-26H2.
What are the key properties of bis[1-(4-phenylbut-2-enylsulfonyl)indol-2-yl]methanone?
bis[1-(4-phenylbut-2-enylsulfonyl)indol-2-yl]methanone has a molecular weight of 648.81 g/mol, XLogP of 6.78, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(4-phenylbut-2-enylsulfonyl)indol-2-yl]methanone is sourced from PubChem (CID 175270823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).