3-[3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine

C29H31Cl3N4 — CID 129185729

IUPAC3-[3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
SMILESNCCCn1cc(-c2ccccc2Cl)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21
InChIInChI=1S/C29H31Cl3N4/c30-26-6-2-1-5-22(26)24-20-36(12-4-11-33)29-10-9-21(17-23(24)29)18-34-13-15-35(16-14-34)19-25-27(31)7-3-8-28(25)32/h1-3,5-10,17,20H,4,11-16,18-19,33H2
InChIKeyWIKRBWPSWQBBBN-UHFFFAOYSA-N
MW541.95 g/mol
LogP6.94
Rot. Bonds8

About 3-[3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine

3-[3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine (PubChem CID 129185729) has the molecular formula C29H31Cl3N4 and a molecular weight of 541.95 g/mol. Its IUPAC name is 3-[3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
PubChem CID129185729
Molecular FormulaC29H31Cl3N4
Molecular Weight541.95 g/mol
Exact Mass540.16
IUPAC Name3-[3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
SMILESNCCCn1cc(-c2ccccc2Cl)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21
InChIInChI=1S/C29H31Cl3N4/c30-26-6-2-1-5-22(26)24-20-36(12-4-11-33)29-10-9-21(17-23(24)29)18-34-13-15-35(16-14-34)19-25-27(31)7-3-8-28(25)32/h1-3,5-10,17,20H,4,11-16,18-19,33H2
InChIKeyWIKRBWPSWQBBBN-UHFFFAOYSA-N
XLogP6.94
TPSA37.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.95
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-butyl-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]aniline
CID 129193503
3-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-(1H-pyrazol-4-yl)indol-1-yl]propan-1-amine
CID 129185791
2-[5-[(4-benzylpiperazin-1-yl)methyl]-3-phenylindol-1-yl]ethanamine
CID 129193663
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
2-[5-chloro-3-(2-chlorophenyl)indol-1-yl]ethanamine
CID 21484714
3-[5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
CID 129185779
3-[5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
CID 129185835
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
1-[(4-chlorophenyl)methyl]-4-[(2,6-dichlorophenyl)methyl]piperazine
CID 22195537
3-[5-(piperidin-1-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
CID 129193607
3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
CID 129185930
3-[5-[[2-[(2-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
CID 129193478

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine?
The IUPAC name of 3-[3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine (CID 129185729) is 3-[3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine.
What is the SMILES notation for 3-[3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine?
The canonical SMILES for 3-[3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine is NCCCn1cc(-c2ccccc2Cl)c2cc(CN3CCN(Cc4c(Cl)cccc4Cl)CC3)ccc21.
What is the InChIKey of 3-[3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine?
The InChIKey is WIKRBWPSWQBBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl3N4/c30-26-6-2-1-5-22(26)24-20-36(12-4-11-33)29-10-9-21(17-23(24)29)18-34-13-15-35(16-14-34)19-25-27(31)7-3-8-28(25)32/h1-3,5-10,17,20H,4,11-16,18-19,33H2.
What are the key properties of 3-[3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine?
3-[3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine has a molecular weight of 541.95 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chlorophenyl)-5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine is sourced from PubChem (CID 129185729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).