1-[[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(2-chlorophenyl)piperidin-4-amine;dihydrochloride

C31H37Cl3F3N5O — CID 129185846

IUPAC1-[[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(2-chlorophenyl)piperidin-4-amine;dihydrochloride
SMILESCl.Cl.NCCCn1cc(-c2ccc(OC(F)(F)F)cc2CN)c2cc(CN3CCC(Nc4ccccc4Cl)CC3)ccc21
InChIInChI=1S/C31H35ClF3N5O.2ClH/c32-28-4-1-2-5-29(28)38-23-10-14-39(15-11-23)19-21-6-9-30-26(16-21)27(20-40(30)13-3-12-36)25-8-7-24(17-22(25)18-37)41-31(33,34)35;;/h1-2,4-9,16-17,20,23,38H,3,10-15,18-19,36-37H2;2*1H
InChIKeyVURXEGDRGHNGKY-UHFFFAOYSA-N
MW659.02 g/mol
LogP7.59
Rot. Bonds10

About 1-[[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(2-chlorophenyl)piperidin-4-amine;dihydrochloride

1-[[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(2-chlorophenyl)piperidin-4-amine;dihydrochloride (PubChem CID 129185846) has the molecular formula C31H37Cl3F3N5O and a molecular weight of 659.02 g/mol. Its IUPAC name is 1-[[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(2-chlorophenyl)piperidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name1-[[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(2-chlorophenyl)piperidin-4-amine;dihydrochloride
PubChem CID129185846
Molecular FormulaC31H37Cl3F3N5O
Molecular Weight659.02 g/mol
Exact Mass657.20
IUPAC Name1-[[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(2-chlorophenyl)piperidin-4-amine;dihydrochloride
SMILESCl.Cl.NCCCn1cc(-c2ccc(OC(F)(F)F)cc2CN)c2cc(CN3CCC(Nc4ccccc4Cl)CC3)ccc21
InChIInChI=1S/C31H35ClF3N5O.2ClH/c32-28-4-1-2-5-29(28)38-23-10-14-39(15-11-23)19-21-6-9-30-26(16-21)27(20-40(30)13-3-12-36)25-8-7-24(17-22(25)18-37)41-31(33,34)35;;/h1-2,4-9,16-17,20,23,38H,3,10-15,18-19,36-37H2;2*1H
InChIKeyVURXEGDRGHNGKY-UHFFFAOYSA-N
XLogP7.59
TPSA81.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.02
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(2-chlorophenyl)piperidin-4-amine;dihydrochloride?
The IUPAC name of 1-[[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(2-chlorophenyl)piperidin-4-amine;dihydrochloride (CID 129185846) is 1-[[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(2-chlorophenyl)piperidin-4-amine;dihydrochloride.
What is the SMILES notation for 1-[[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(2-chlorophenyl)piperidin-4-amine;dihydrochloride?
The canonical SMILES for 1-[[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(2-chlorophenyl)piperidin-4-amine;dihydrochloride is Cl.Cl.NCCCn1cc(-c2ccc(OC(F)(F)F)cc2CN)c2cc(CN3CCC(Nc4ccccc4Cl)CC3)ccc21.
What is the InChIKey of 1-[[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(2-chlorophenyl)piperidin-4-amine;dihydrochloride?
The InChIKey is VURXEGDRGHNGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF3N5O.2ClH/c32-28-4-1-2-5-29(28)38-23-10-14-39(15-11-23)19-21-6-9-30-26(16-21)27(20-40(30)13-3-12-36)25-8-7-24(17-22(25)18-37)41-31(33,34)35;;/h1-2,4-9,16-17,20,23,38H,3,10-15,18-19,36-37H2;2*1H.
What are the key properties of 1-[[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(2-chlorophenyl)piperidin-4-amine;dihydrochloride?
1-[[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(2-chlorophenyl)piperidin-4-amine;dihydrochloride has a molecular weight of 659.02 g/mol, XLogP of 7.59, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(2-chlorophenyl)piperidin-4-amine;dihydrochloride is sourced from PubChem (CID 129185846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).