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

C26H30N4O5S — CID 163431739

IUPAC1-(3-methoxypropyl)-6-[2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-2-oxoethyl]benzo[cd]indol-2-one
SMILESCOCCCN1C(=O)c2cccc3c(CC(=O)C4CCCN(S(=O)(=O)c5cn(C)cn5)C4)ccc1c23
InChIInChI=1S/C26H30N4O5S/c1-28-16-24(27-17-28)36(33,34)29-11-4-6-19(15-29)23(31)14-18-9-10-22-25-20(18)7-3-8-21(25)26(32)30(22)12-5-13-35-2/h3,7-10,16-17,19H,4-6,11-15H2,1-2H3
InChIKeyPLSWNOXCAIWTRI-UHFFFAOYSA-N
MW510.62 g/mol
LogP2.78
Rot. Bonds9

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

1-(3-methoxypropyl)-6-[2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-2-oxoethyl]benzo[cd]indol-2-one (PubChem CID 163431739) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-6-[2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-2-oxoethyl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-(3-methoxypropyl)-6-[2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-2-oxoethyl]benzo[cd]indol-2-one
PubChem CID163431739
Molecular FormulaC26H30N4O5S
Molecular Weight510.62 g/mol
Exact Mass510.19
IUPAC Name1-(3-methoxypropyl)-6-[2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-2-oxoethyl]benzo[cd]indol-2-one
SMILESCOCCCN1C(=O)c2cccc3c(CC(=O)C4CCCN(S(=O)(=O)c5cn(C)cn5)C4)ccc1c23
InChIInChI=1S/C26H30N4O5S/c1-28-16-24(27-17-28)36(33,34)29-11-4-6-19(15-29)23(31)14-18-9-10-22-25-20(18)7-3-8-21(25)26(32)30(22)12-5-13-35-2/h3,7-10,16-17,19H,4-6,11-15H2,1-2H3
InChIKeyPLSWNOXCAIWTRI-UHFFFAOYSA-N
XLogP2.78
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-(3-methoxypropyl)-6-[2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-2-oxoethyl]benzo[cd]indol-2-one?
The IUPAC name of 1-(3-methoxypropyl)-6-[2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-2-oxoethyl]benzo[cd]indol-2-one (CID 163431739) is 1-(3-methoxypropyl)-6-[2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-2-oxoethyl]benzo[cd]indol-2-one.
What is the SMILES notation for 1-(3-methoxypropyl)-6-[2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-2-oxoethyl]benzo[cd]indol-2-one?
The canonical SMILES for 1-(3-methoxypropyl)-6-[2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-2-oxoethyl]benzo[cd]indol-2-one is COCCCN1C(=O)c2cccc3c(CC(=O)C4CCCN(S(=O)(=O)c5cn(C)cn5)C4)ccc1c23.
What is the InChIKey of 1-(3-methoxypropyl)-6-[2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-2-oxoethyl]benzo[cd]indol-2-one?
The InChIKey is PLSWNOXCAIWTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O5S/c1-28-16-24(27-17-28)36(33,34)29-11-4-6-19(15-29)23(31)14-18-9-10-22-25-20(18)7-3-8-21(25)26(32)30(22)12-5-13-35-2/h3,7-10,16-17,19H,4-6,11-15H2,1-2H3.
What are the key properties of 1-(3-methoxypropyl)-6-[2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-2-oxoethyl]benzo[cd]indol-2-one?
1-(3-methoxypropyl)-6-[2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-2-oxoethyl]benzo[cd]indol-2-one has a molecular weight of 510.62 g/mol, XLogP of 2.78, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-6-[2-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]-2-oxoethyl]benzo[cd]indol-2-one is sourced from PubChem (CID 163431739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).