1-[4-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one

C23H30ClN3O2 — CID 67311676

IUPAC1-[4-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one
SMILESCOc1cc(Cl)ccc1N1CCN(CCCCn2ccc3c2CCCC3=O)CC1
InChIInChI=1S/C23H30ClN3O2/c1-29-23-17-18(24)7-8-21(23)27-15-13-25(14-16-27)10-2-3-11-26-12-9-19-20(26)5-4-6-22(19)28/h7-9,12,17H,2-6,10-11,13-16H2,1H3
InChIKeyQITWQUFEWUOVTQ-UHFFFAOYSA-N
MW415.97 g/mol
LogP4.27
Rot. Bonds7

About 1-[4-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one

1-[4-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one (PubChem CID 67311676) has the molecular formula C23H30ClN3O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is 1-[4-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one.

Molecular Properties

Compound Name1-[4-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one
PubChem CID67311676
Molecular FormulaC23H30ClN3O2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC Name1-[4-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one
SMILESCOc1cc(Cl)ccc1N1CCN(CCCCn2ccc3c2CCCC3=O)CC1
InChIInChI=1S/C23H30ClN3O2/c1-29-23-17-18(24)7-8-21(23)27-15-13-25(14-16-27)10-2-3-11-26-12-9-19-20(26)5-4-6-22(19)28/h7-9,12,17H,2-6,10-11,13-16H2,1H3
InChIKeyQITWQUFEWUOVTQ-UHFFFAOYSA-N
XLogP4.27
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 54.27
H-Bond Donors ≤ 50
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 1-[4-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one?
The IUPAC name of 1-[4-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one (CID 67311676) is 1-[4-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one.
What is the SMILES notation for 1-[4-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one?
The canonical SMILES for 1-[4-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one is COc1cc(Cl)ccc1N1CCN(CCCCn2ccc3c2CCCC3=O)CC1.
What is the InChIKey of 1-[4-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one?
The InChIKey is QITWQUFEWUOVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O2/c1-29-23-17-18(24)7-8-21(23)27-15-13-25(14-16-27)10-2-3-11-26-12-9-19-20(26)5-4-6-22(19)28/h7-9,12,17H,2-6,10-11,13-16H2,1H3.
What are the key properties of 1-[4-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one?
1-[4-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one has a molecular weight of 415.97 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]butyl]-6,7-dihydro-5H-indol-4-one is sourced from PubChem (CID 67311676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).