3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine

C32H37ClF3N5O — CID 129193636

IUPAC3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
SMILESCc1ccc(CN2CCN(Cc3ccc4c(c3)c(-c3ccc(OC(F)(F)F)cc3CN)cn4CCCN)CC2)c(Cl)c1
InChIInChI=1S/C32H37ClF3N5O/c1-22-3-5-24(30(33)15-22)20-40-13-11-39(12-14-40)19-23-4-8-31-28(16-23)29(21-41(31)10-2-9-37)27-7-6-26(17-25(27)18-38)42-32(34,35)36/h3-8,15-17,21H,2,9-14,18-20,37-38H2,1H3
InChIKeyPHDQBTIQRWWNQG-UHFFFAOYSA-N
MW600.13 g/mol
LogP6.29
Rot. Bonds10

About 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine

3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine (PubChem CID 129193636) has the molecular formula C32H37ClF3N5O and a molecular weight of 600.13 g/mol. Its IUPAC name is 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
PubChem CID129193636
Molecular FormulaC32H37ClF3N5O
Molecular Weight600.13 g/mol
Exact Mass599.26
IUPAC Name3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
SMILESCc1ccc(CN2CCN(Cc3ccc4c(c3)c(-c3ccc(OC(F)(F)F)cc3CN)cn4CCCN)CC2)c(Cl)c1
InChIInChI=1S/C32H37ClF3N5O/c1-22-3-5-24(30(33)15-22)20-40-13-11-39(12-14-40)19-23-4-8-31-28(16-23)29(21-41(31)10-2-9-37)27-7-6-26(17-25(27)18-38)42-32(34,35)36/h3-8,15-17,21H,2,9-14,18-20,37-38H2,1H3
InChIKeyPHDQBTIQRWWNQG-UHFFFAOYSA-N
XLogP6.29
TPSA72.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.13
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
CID 129185930
[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4,4-dimethylpentyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine
CID 129193571
3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[(4-methylpiperidin-1-yl)methyl]indol-1-yl]propan-1-amine
CID 129185871
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
3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-(3-methoxyphenoxy)piperidin-1-yl]methyl]indol-1-yl]propan-1-amine
CID 129185967
2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)aniline;[2-[1-butyl-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine;[2-[1-butyl-5-[[4-[(3-methoxy-5-methylphenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine;[2-[1-butyl-5-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine;[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(4,4-dimethylpentyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine
CID 161268754
3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]-1-N'-[3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-3-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propyl]propane-1,1-diamine
CID 129201034
3-[5-(piperidin-1-ylmethyl)-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
CID 129193607
3-[5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
CID 129185779
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-[[2-[(2-chlorophenyl)methyl]-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;hydrochloride
CID 129186101
3-[5-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
CID 129185835

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine?
The IUPAC name of 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine (CID 129193636) is 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine.
What is the SMILES notation for 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine?
The canonical SMILES for 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine is Cc1ccc(CN2CCN(Cc3ccc4c(c3)c(-c3ccc(OC(F)(F)F)cc3CN)cn4CCCN)CC2)c(Cl)c1.
What is the InChIKey of 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine?
The InChIKey is PHDQBTIQRWWNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClF3N5O/c1-22-3-5-24(30(33)15-22)20-40-13-11-39(12-14-40)19-23-4-8-31-28(16-23)29(21-41(31)10-2-9-37)27-7-6-26(17-25(27)18-38)42-32(34,35)36/h3-8,15-17,21H,2,9-14,18-20,37-38H2,1H3.
What are the key properties of 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine?
3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine has a molecular weight of 600.13 g/mol, XLogP of 6.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine is sourced from PubChem (CID 129193636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).