7-[4-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

C32H35ClN4O2 — CID 71151953

IUPAC7-[4-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCCCN3CCN(c4cccc5c4ccn5Cc4cccc(Cl)c4)CC3)cc2N1
InChIInChI=1S/C32H35ClN4O2/c33-26-6-3-5-24(21-26)23-37-15-13-28-30(7-4-8-31(28)37)36-18-16-35(17-19-36)14-1-2-20-39-27-11-9-25-10-12-32(38)34-29(25)22-27/h3-9,11,13,15,21-22H,1-2,10,12,14,16-20,23H2,(H,34,38)
InChIKeyDKDBPNNUSSEBFR-UHFFFAOYSA-N
MW543.11 g/mol
LogP6.21
Rot. Bonds9

About 7-[4-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

7-[4-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 71151953) has the molecular formula C32H35ClN4O2 and a molecular weight of 543.11 g/mol. Its IUPAC name is 7-[4-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID71151953
Molecular FormulaC32H35ClN4O2
Molecular Weight543.11 g/mol
Exact Mass542.24
IUPAC Name7-[4-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCCCN3CCN(c4cccc5c4ccn5Cc4cccc(Cl)c4)CC3)cc2N1
InChIInChI=1S/C32H35ClN4O2/c33-26-6-3-5-24(21-26)23-37-15-13-28-30(7-4-8-31(28)37)36-18-16-35(17-19-36)14-1-2-20-39-27-11-9-25-10-12-32(38)34-29(25)22-27/h3-9,11,13,15,21-22H,1-2,10,12,14,16-20,23H2,(H,34,38)
InChIKeyDKDBPNNUSSEBFR-UHFFFAOYSA-N
XLogP6.21
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.11
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[4-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (CID 71151953) is 7-[4-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[4-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2ccc(OCCCCN3CCN(c4cccc5c4ccn5Cc4cccc(Cl)c4)CC3)cc2N1.
What is the InChIKey of 7-[4-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is DKDBPNNUSSEBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN4O2/c33-26-6-3-5-24(21-26)23-37-15-13-28-30(7-4-8-31(28)37)36-18-16-35(17-19-36)14-1-2-20-39-27-11-9-25-10-12-32(38)34-29(25)22-27/h3-9,11,13,15,21-22H,1-2,10,12,14,16-20,23H2,(H,34,38).
What are the key properties of 7-[4-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
7-[4-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 543.11 g/mol, XLogP of 6.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-[1-[(3-chlorophenyl)methyl]indol-4-yl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 71151953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).