[2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-methoxyphenyl]methanamine

C32H39ClN4O — CID 129193565

IUPAC[2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-methoxyphenyl]methanamine
SMILESCCCCn1cc(-c2ccc(OC)cc2CN)c2cc(CN3CCN(Cc4ccccc4Cl)CC3)ccc21
InChIInChI=1S/C32H39ClN4O/c1-3-4-13-37-23-30(28-11-10-27(38-2)19-26(28)20-34)29-18-24(9-12-32(29)37)21-35-14-16-36(17-15-35)22-25-7-5-6-8-31(25)33/h5-12,18-19,23H,3-4,13-17,20-22,34H2,1-2H3
InChIKeyXJCLSRGUVKQMDY-UHFFFAOYSA-N
MW531.14 g/mol
LogP6.55
Rot. Bonds10

About [2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-methoxyphenyl]methanamine

[2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-methoxyphenyl]methanamine (PubChem CID 129193565) has the molecular formula C32H39ClN4O and a molecular weight of 531.14 g/mol. Its IUPAC name is [2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-methoxyphenyl]methanamine.

Molecular Properties

Compound Name[2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-methoxyphenyl]methanamine
PubChem CID129193565
Molecular FormulaC32H39ClN4O
Molecular Weight531.14 g/mol
Exact Mass530.28
IUPAC Name[2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-methoxyphenyl]methanamine
SMILESCCCCn1cc(-c2ccc(OC)cc2CN)c2cc(CN3CCN(Cc4ccccc4Cl)CC3)ccc21
InChIInChI=1S/C32H39ClN4O/c1-3-4-13-37-23-30(28-11-10-27(38-2)19-26(28)20-34)29-18-24(9-12-32(29)37)21-35-14-16-36(17-15-35)22-25-7-5-6-8-31(25)33/h5-12,18-19,23H,3-4,13-17,20-22,34H2,1-2H3
InChIKeyXJCLSRGUVKQMDY-UHFFFAOYSA-N
XLogP6.55
TPSA46.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.14
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-methoxyphenyl]methanamine?
The IUPAC name of [2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-methoxyphenyl]methanamine (CID 129193565) is [2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-methoxyphenyl]methanamine.
What is the SMILES notation for [2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-methoxyphenyl]methanamine?
The canonical SMILES for [2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-methoxyphenyl]methanamine is CCCCn1cc(-c2ccc(OC)cc2CN)c2cc(CN3CCN(Cc4ccccc4Cl)CC3)ccc21.
What is the InChIKey of [2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-methoxyphenyl]methanamine?
The InChIKey is XJCLSRGUVKQMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN4O/c1-3-4-13-37-23-30(28-11-10-27(38-2)19-26(28)20-34)29-18-24(9-12-32(29)37)21-35-14-16-36(17-15-35)22-25-7-5-6-8-31(25)33/h5-12,18-19,23H,3-4,13-17,20-22,34H2,1-2H3.
What are the key properties of [2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-methoxyphenyl]methanamine?
[2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-methoxyphenyl]methanamine has a molecular weight of 531.14 g/mol, XLogP of 6.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-methoxyphenyl]methanamine is sourced from PubChem (CID 129193565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).