6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one

C26H26Br2N2O5S2 — CID 163500149

IUPAC6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one
SMILESCOCCCN1C(=O)c2cccc3c(CC(=O)C4CCCCN4S(=O)(=O)c4cc(Br)c(Br)s4)ccc1c23
InChIInChI=1S/C26H26Br2N2O5S2/c1-35-13-5-11-29-21-10-9-16(17-6-4-7-18(24(17)21)26(29)32)14-22(31)20-8-2-3-12-30(20)37(33,34)23-15-19(27)25(28)36-23/h4,6-7,9-10,15,20H,2-3,5,8,11-14H2,1H3
InChIKeyQTUCWCJTXIYCBH-UHFFFAOYSA-N
MW670.45 g/mol
LogP5.78
Rot. Bonds9

About 6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one

6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one (PubChem CID 163500149) has the molecular formula C26H26Br2N2O5S2 and a molecular weight of 670.45 g/mol. Its IUPAC name is 6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one.

Molecular Properties

Compound Name6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one
PubChem CID163500149
Molecular FormulaC26H26Br2N2O5S2
Molecular Weight670.45 g/mol
Exact Mass667.96
IUPAC Name6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one
SMILESCOCCCN1C(=O)c2cccc3c(CC(=O)C4CCCCN4S(=O)(=O)c4cc(Br)c(Br)s4)ccc1c23
InChIInChI=1S/C26H26Br2N2O5S2/c1-35-13-5-11-29-21-10-9-16(17-6-4-7-18(24(17)21)26(29)32)14-22(31)20-8-2-3-12-30(20)37(33,34)23-15-19(27)25(28)36-23/h4,6-7,9-10,15,20H,2-3,5,8,11-14H2,1H3
InChIKeyQTUCWCJTXIYCBH-UHFFFAOYSA-N
XLogP5.78
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.45
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one?
The IUPAC name of 6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one (CID 163500149) is 6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one.
What is the SMILES notation for 6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one?
The canonical SMILES for 6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one is COCCCN1C(=O)c2cccc3c(CC(=O)C4CCCCN4S(=O)(=O)c4cc(Br)c(Br)s4)ccc1c23.
What is the InChIKey of 6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one?
The InChIKey is QTUCWCJTXIYCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Br2N2O5S2/c1-35-13-5-11-29-21-10-9-16(17-6-4-7-18(24(17)21)26(29)32)14-22(31)20-8-2-3-12-30(20)37(33,34)23-15-19(27)25(28)36-23/h4,6-7,9-10,15,20H,2-3,5,8,11-14H2,1H3.
What are the key properties of 6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one?
6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one has a molecular weight of 670.45 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-(4,5-dibromothiophen-2-yl)sulfonylpiperidin-2-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one is sourced from PubChem (CID 163500149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).