7-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one

C30H32N4O4S — CID 71151704

IUPAC7-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCCN3CCN(c4cccc5c4ccn5S(=O)(=O)c4ccccc4)CC3)cc2N1
InChIInChI=1S/C30H32N4O4S/c35-30-13-11-23-10-12-24(22-27(23)31-30)38-21-5-15-32-17-19-33(20-18-32)28-8-4-9-29-26(28)14-16-34(29)39(36,37)25-6-2-1-3-7-25/h1-4,6-10,12,14,16,22H,5,11,13,15,17-21H2,(H,31,35)
InChIKeyHIURADGFEHNSHY-UHFFFAOYSA-N
MW544.68 g/mol
LogP4.35
Rot. Bonds8

About 7-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one

7-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 71151704) has the molecular formula C30H32N4O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is 7-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID71151704
Molecular FormulaC30H32N4O4S
Molecular Weight544.68 g/mol
Exact Mass544.21
IUPAC Name7-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCCN3CCN(c4cccc5c4ccn5S(=O)(=O)c4ccccc4)CC3)cc2N1
InChIInChI=1S/C30H32N4O4S/c35-30-13-11-23-10-12-24(22-27(23)31-30)38-21-5-15-32-17-19-33(20-18-32)28-8-4-9-29-26(28)14-16-34(29)39(36,37)25-6-2-1-3-7-25/h1-4,6-10,12,14,16,22H,5,11,13,15,17-21H2,(H,31,35)
InChIKeyHIURADGFEHNSHY-UHFFFAOYSA-N
XLogP4.35
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 54.35
H-Bond Donors ≤ 51
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 7-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one (CID 71151704) is 7-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2ccc(OCCCN3CCN(c4cccc5c4ccn5S(=O)(=O)c4ccccc4)CC3)cc2N1.
What is the InChIKey of 7-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is HIURADGFEHNSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4S/c35-30-13-11-23-10-12-24(22-27(23)31-30)38-21-5-15-32-17-19-33(20-18-32)28-8-4-9-29-26(28)14-16-34(29)39(36,37)25-6-2-1-3-7-25/h1-4,6-10,12,14,16,22H,5,11,13,15,17-21H2,(H,31,35).
What are the key properties of 7-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one?
7-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 544.68 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 71151704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).