4-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]aniline

C30H34Cl2N4 — CID 129193503

IUPAC4-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]aniline
SMILESCCCCn1cc(-c2ccc(N)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21
InChIInChI=1S/C30H34Cl2N4/c1-2-3-13-36-21-26(23-8-10-24(33)11-9-23)25-18-22(7-12-30(25)36)19-34-14-16-35(17-15-34)20-27-28(31)5-4-6-29(27)32/h4-12,18,21H,2-3,13-17,19-20,33H2,1H3
InChIKeyDJCILOJLPPPSPH-UHFFFAOYSA-N
MW521.54 g/mol
LogP7.32
Rot. Bonds8

About 4-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]aniline

4-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]aniline (PubChem CID 129193503) has the molecular formula C30H34Cl2N4 and a molecular weight of 521.54 g/mol. Its IUPAC name is 4-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]aniline.

Molecular Properties

Compound Name4-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]aniline
PubChem CID129193503
Molecular FormulaC30H34Cl2N4
Molecular Weight521.54 g/mol
Exact Mass520.22
IUPAC Name4-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]aniline
SMILESCCCCn1cc(-c2ccc(N)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21
InChIInChI=1S/C30H34Cl2N4/c1-2-3-13-36-21-26(23-8-10-24(33)11-9-23)25-18-22(7-12-30(25)36)19-34-14-16-35(17-15-34)20-27-28(31)5-4-6-29(27)32/h4-12,18,21H,2-3,13-17,19-20,33H2,1H3
InChIKeyDJCILOJLPPPSPH-UHFFFAOYSA-N
XLogP7.32
TPSA37.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole;3-methylbutan-1-amine;propan-1-amine
CID 145323415
3-[3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
CID 129185729
1-butyl-5-[[4-[(2-chloro-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
CID 129193489
1-butyl-5-[[8-[(2,6-dichlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
CID 129193435
5-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-1-piperidin-2-ylpentan-1-one
CID 158000235
2-[5-[(4-benzylpiperazin-1-yl)methyl]-3-phenylindol-1-yl]ethanamine
CID 129193663
1-butyl-5-[[8-[(2-chlorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-(4-ethylphenyl)indole
CID 129193446
1-butyl-5-[[4-(4-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
CID 129193439
5-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-2-methylpentan-2-amine
CID 129185898
3-[5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
CID 129185779
1-butyl-5-[[4-[(3-methoxy-5-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indole
CID 129193502
3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(1H-pyrazol-4-yl)indol-1-yl]propan-1-amine
CID 129185791

Frequently Asked Questions

What is the IUPAC name of 4-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]aniline?
The IUPAC name of 4-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]aniline (CID 129193503) is 4-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]aniline.
What is the SMILES notation for 4-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]aniline?
The canonical SMILES for 4-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]aniline is CCCCn1cc(-c2ccc(N)cc2)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.
What is the InChIKey of 4-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]aniline?
The InChIKey is DJCILOJLPPPSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N4/c1-2-3-13-36-21-26(23-8-10-24(33)11-9-23)25-18-22(7-12-30(25)36)19-34-14-16-35(17-15-34)20-27-28(31)5-4-6-29(27)32/h4-12,18,21H,2-3,13-17,19-20,33H2,1H3.
What are the key properties of 4-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]aniline?
4-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]aniline has a molecular weight of 521.54 g/mol, XLogP of 7.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]aniline is sourced from PubChem (CID 129193503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).