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

C32H37ClF3N5O2 — CID 129185736

IUPAC3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
SMILESCOc1ccc(Cl)c(CN2CCN(Cc3ccc4c(c3)c(-c3ccc(OC(F)(F)F)cc3CN)cn4CCCN)CC2)c1
InChIInChI=1S/C32H37ClF3N5O2/c1-42-25-5-7-30(33)24(17-25)20-40-13-11-39(12-14-40)19-22-3-8-31-28(15-22)29(21-41(31)10-2-9-37)27-6-4-26(16-23(27)18-38)43-32(34,35)36/h3-8,15-17,21H,2,9-14,18-20,37-38H2,1H3
InChIKeyUJBONYGKQKQWFI-UHFFFAOYSA-N
MW616.13 g/mol
LogP5.99
Rot. Bonds11

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

3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine (PubChem CID 129185736) has the molecular formula C32H37ClF3N5O2 and a molecular weight of 616.13 g/mol. Its IUPAC name is 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-5-methoxyphenyl)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-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
PubChem CID129185736
Molecular FormulaC32H37ClF3N5O2
Molecular Weight616.13 g/mol
Exact Mass615.26
IUPAC Name3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine
SMILESCOc1ccc(Cl)c(CN2CCN(Cc3ccc4c(c3)c(-c3ccc(OC(F)(F)F)cc3CN)cn4CCCN)CC2)c1
InChIInChI=1S/C32H37ClF3N5O2/c1-42-25-5-7-30(33)24(17-25)20-40-13-11-39(12-14-40)19-22-3-8-31-28(15-22)29(21-41(31)10-2-9-37)27-6-4-26(16-23(27)18-38)43-32(34,35)36/h3-8,15-17,21H,2,9-14,18-20,37-38H2,1H3
InChIKeyUJBONYGKQKQWFI-UHFFFAOYSA-N
XLogP5.99
TPSA81.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.13
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-5-methoxyphenyl)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-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine (CID 129185736) is 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-5-methoxyphenyl)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-5-methoxyphenyl)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-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine is COc1ccc(Cl)c(CN2CCN(Cc3ccc4c(c3)c(-c3ccc(OC(F)(F)F)cc3CN)cn4CCCN)CC2)c1.
What is the InChIKey of 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine?
The InChIKey is UJBONYGKQKQWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClF3N5O2/c1-42-25-5-7-30(33)24(17-25)20-40-13-11-39(12-14-40)19-22-3-8-31-28(15-22)29(21-41(31)10-2-9-37)27-6-4-26(16-23(27)18-38)43-32(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-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine?
3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine has a molecular weight of 616.13 g/mol, XLogP of 5.99, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-5-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propan-1-amine is sourced from PubChem (CID 129185736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).