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

C31H35ClF3N5O — CID 129185847

IUPAC1-[[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(2-chlorophenyl)piperidin-4-amine
SMILESNCCCn1cc(-c2ccc(OC(F)(F)F)cc2CN)c2cc(CN3CCC(Nc4ccccc4Cl)CC3)ccc21
InChIInChI=1S/C31H35ClF3N5O/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
InChIKeySAJOBPBYYHKZGI-UHFFFAOYSA-N
MW586.10 g/mol
LogP6.74
Rot. Bonds10

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

1-[[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(2-chlorophenyl)piperidin-4-amine (PubChem CID 129185847) has the molecular formula C31H35ClF3N5O and a molecular weight of 586.10 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.

Molecular Properties

Compound Name1-[[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(2-chlorophenyl)piperidin-4-amine
PubChem CID129185847
Molecular FormulaC31H35ClF3N5O
Molecular Weight586.10 g/mol
Exact Mass585.25
IUPAC Name1-[[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(2-chlorophenyl)piperidin-4-amine
SMILESNCCCn1cc(-c2ccc(OC(F)(F)F)cc2CN)c2cc(CN3CCC(Nc4ccccc4Cl)CC3)ccc21
InChIInChI=1S/C31H35ClF3N5O/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
InChIKeySAJOBPBYYHKZGI-UHFFFAOYSA-N
XLogP6.74
TPSA81.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.10
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

CID 134141081
CID 134141081
CID 134143623
CID 134143623
CID 102004330
CID 102004330
CID 49830978
CID 49830978
CID 129185846
CID 129185846
CID 129185871
CID 129185871
CID 129185880
CID 129185880
CID 129193529
CID 129193529
CID 129193553
CID 129193553
CID 129193574
CID 129193574
CID 129193632
CID 129193632
CID 129200983
CID 129200983

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?
The IUPAC name of 1-[[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(2-chlorophenyl)piperidin-4-amine (CID 129185847) is 1-[[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(2-chlorophenyl)piperidin-4-amine.
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?
The canonical SMILES for 1-[[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(2-chlorophenyl)piperidin-4-amine is 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?
The InChIKey is SAJOBPBYYHKZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF3N5O/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.
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?
1-[[3-[2-(aminomethyl)-4-(trifluoromethoxy)phenyl]-1-(3-aminopropyl)indol-5-yl]methyl]-N-(2-chlorophenyl)piperidin-4-amine has a molecular weight of 586.10 g/mol, XLogP of 6.74, 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 is sourced from PubChem (CID 129185847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).