1-(4-butylphenyl)-2-piperazin-1-ylindole-3-carbaldehyde;hydrochloride

C23H28ClN3O — CID 86596814

IUPAC1-(4-butylphenyl)-2-piperazin-1-ylindole-3-carbaldehyde;hydrochloride
SMILESCCCCc1ccc(-n2c(N3CCNCC3)c(C=O)c3ccccc32)cc1.Cl
InChIInChI=1S/C23H27N3O.ClH/c1-2-3-6-18-9-11-19(12-10-18)26-22-8-5-4-7-20(22)21(17-27)23(26)25-15-13-24-14-16-25;/h4-5,7-12,17,24H,2-3,6,13-16H2,1H3;1H
InChIKeyDXOVMFAJBGGUTH-UHFFFAOYSA-N
MW397.95 g/mol
LogP4.62
Rot. Bonds6

About 1-(4-butylphenyl)-2-piperazin-1-ylindole-3-carbaldehyde;hydrochloride

1-(4-butylphenyl)-2-piperazin-1-ylindole-3-carbaldehyde;hydrochloride (PubChem CID 86596814) has the molecular formula C23H28ClN3O and a molecular weight of 397.95 g/mol. Its IUPAC name is 1-(4-butylphenyl)-2-piperazin-1-ylindole-3-carbaldehyde;hydrochloride.

Molecular Properties

Compound Name1-(4-butylphenyl)-2-piperazin-1-ylindole-3-carbaldehyde;hydrochloride
PubChem CID86596814
Molecular FormulaC23H28ClN3O
Molecular Weight397.95 g/mol
Exact Mass397.19
IUPAC Name1-(4-butylphenyl)-2-piperazin-1-ylindole-3-carbaldehyde;hydrochloride
SMILESCCCCc1ccc(-n2c(N3CCNCC3)c(C=O)c3ccccc32)cc1.Cl
InChIInChI=1S/C23H27N3O.ClH/c1-2-3-6-18-9-11-19(12-10-18)26-22-8-5-4-7-20(22)21(17-27)23(26)25-15-13-24-14-16-25;/h4-5,7-12,17,24H,2-3,6,13-16H2,1H3;1H
InChIKeyDXOVMFAJBGGUTH-UHFFFAOYSA-N
XLogP4.62
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-1-phenyl-2-piperazin-1-ylindole-3-carbaldehyde
CID 59754754
2-chloro-1-thiophen-3-ylindole-3-carbaldehyde;2-piperazin-1-yl-1-thiophen-3-ylindole-3-carbaldehyde
CID 87892459
2-chloro-1-(4-methyl-3-nitrophenyl)indole-3-carbaldehyde;1-(4-methyl-3-nitrophenyl)-2-piperazin-1-ylindole-3-carbaldehyde
CID 87749176
2-(3-formylpiperazin-1-yl)-1-phenylindole-3-carbaldehyde
CID 88916499
2-piperazin-1-yl-1-(2-pyridin-4-ylphenyl)indole-3-carbaldehyde
CID 87374284
9-(4-butylphenyl)-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 163903365
5-(4-butylphenyl)-12-phenylindolo[3,2-c]carbazole
CID 118504654
2-(4-butylphenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119403589
benzenesulfinamide;1-(4-propylphenyl)piperazine
CID 70504489
1-[4-(3-fluoropropyl)phenyl]piperazine
CID 59470555
1,2,3,4-tetrahydropyrazino[1,2-a]indole-10-carbaldehyde
CID 82397497
9-[4-(4-butyl-2-phenylphenyl)phenyl]-14-[4-(2-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 177063318

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-2-piperazin-1-ylindole-3-carbaldehyde;hydrochloride?
The IUPAC name of 1-(4-butylphenyl)-2-piperazin-1-ylindole-3-carbaldehyde;hydrochloride (CID 86596814) is 1-(4-butylphenyl)-2-piperazin-1-ylindole-3-carbaldehyde;hydrochloride.
What is the SMILES notation for 1-(4-butylphenyl)-2-piperazin-1-ylindole-3-carbaldehyde;hydrochloride?
The canonical SMILES for 1-(4-butylphenyl)-2-piperazin-1-ylindole-3-carbaldehyde;hydrochloride is CCCCc1ccc(-n2c(N3CCNCC3)c(C=O)c3ccccc32)cc1.Cl.
What is the InChIKey of 1-(4-butylphenyl)-2-piperazin-1-ylindole-3-carbaldehyde;hydrochloride?
The InChIKey is DXOVMFAJBGGUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O.ClH/c1-2-3-6-18-9-11-19(12-10-18)26-22-8-5-4-7-20(22)21(17-27)23(26)25-15-13-24-14-16-25;/h4-5,7-12,17,24H,2-3,6,13-16H2,1H3;1H.
What are the key properties of 1-(4-butylphenyl)-2-piperazin-1-ylindole-3-carbaldehyde;hydrochloride?
1-(4-butylphenyl)-2-piperazin-1-ylindole-3-carbaldehyde;hydrochloride has a molecular weight of 397.95 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-2-piperazin-1-ylindole-3-carbaldehyde;hydrochloride is sourced from PubChem (CID 86596814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).