1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2,3-dihydroindole;oxalic acid

C24H30ClN3O4 — CID 162324636

IUPAC1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2,3-dihydroindole;oxalic acid
SMILESClc1ccccc1N1CCN(CCCCN2CCc3ccccc32)CC1.O=C(O)C(=O)O
InChIInChI=1S/C22H28ClN3.C2H2O4/c23-20-8-2-4-10-22(20)26-17-15-24(16-18-26)12-5-6-13-25-14-11-19-7-1-3-9-21(19)25;3-1(4)2(5)6/h1-4,7-10H,5-6,11-18H2;(H,3,4)(H,5,6)
InChIKeyALHFQQHVPQEVAX-UHFFFAOYSA-N
MW459.97 g/mol
LogP3.46
Rot. Bonds6

About 1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2,3-dihydroindole;oxalic acid

1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2,3-dihydroindole;oxalic acid (PubChem CID 162324636) has the molecular formula C24H30ClN3O4 and a molecular weight of 459.97 g/mol. Its IUPAC name is 1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2,3-dihydroindole;oxalic acid.

Molecular Properties

Compound Name1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2,3-dihydroindole;oxalic acid
PubChem CID162324636
Molecular FormulaC24H30ClN3O4
Molecular Weight459.97 g/mol
Exact Mass459.19
IUPAC Name1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2,3-dihydroindole;oxalic acid
SMILESClc1ccccc1N1CCN(CCCCN2CCc3ccccc32)CC1.O=C(O)C(=O)O
InChIInChI=1S/C22H28ClN3.C2H2O4/c23-20-8-2-4-10-22(20)26-17-15-24(16-18-26)12-5-6-13-25-14-11-19-7-1-3-9-21(19)25;3-1(4)2(5)6/h1-4,7-10H,5-6,11-18H2;(H,3,4)(H,5,6)
InChIKeyALHFQQHVPQEVAX-UHFFFAOYSA-N
XLogP3.46
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.97
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-pyrrolidin-1-ylpropyl)-2,3-dihydroindole
CID 82081939
3-[4-(2-chlorophenyl)piperazin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 22029324
1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-5H-4,1-benzoxazepin-2-one
CID 169212751
2-[6-[4-(2-chlorophenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione;hydrobromide
CID 24839637
4-[4-(2-chlorophenyl)piperazin-1-yl]butanehydrazide
CID 63571743
4-[4-(2-chlorophenyl)piperazin-1-yl]butanenitrile
CID 43086163
1-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-2H-quinoline
CID 82085595
1-[2-(azepan-1-yl)ethyl]-2,3-dihydroindole
CID 54806650
2-amino-N-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]acetamide
CID 119902706
4-(2,3-dihydroindol-1-yl)-1-piperazin-1-ylbutan-1-one
CID 39284028
3-[3-(2,3-dihydroindol-1-yl)propylamino]-3-oxopropanoic acid
CID 62230278
1-butyl-2,3-dihydroindole
CID 4167209

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2,3-dihydroindole;oxalic acid?
The IUPAC name of 1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2,3-dihydroindole;oxalic acid (CID 162324636) is 1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2,3-dihydroindole;oxalic acid.
What is the SMILES notation for 1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2,3-dihydroindole;oxalic acid?
The canonical SMILES for 1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2,3-dihydroindole;oxalic acid is Clc1ccccc1N1CCN(CCCCN2CCc3ccccc32)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2,3-dihydroindole;oxalic acid?
The InChIKey is ALHFQQHVPQEVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3.C2H2O4/c23-20-8-2-4-10-22(20)26-17-15-24(16-18-26)12-5-6-13-25-14-11-19-7-1-3-9-21(19)25;3-1(4)2(5)6/h1-4,7-10H,5-6,11-18H2;(H,3,4)(H,5,6).
What are the key properties of 1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2,3-dihydroindole;oxalic acid?
1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2,3-dihydroindole;oxalic acid has a molecular weight of 459.97 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-2,3-dihydroindole;oxalic acid is sourced from PubChem (CID 162324636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).