3-[6-[[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine

C33H38ClF3N4O — CID 129193758

IUPAC3-[6-[[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
SMILESCCc1cc(OC(F)(F)F)ccc1-c1cn(CCCN)c2cc(CN3CCN(Cc4ccc(C)c(Cl)c4)CC3)ccc12
InChIInChI=1S/C33H38ClF3N4O/c1-3-26-19-27(42-33(35,36)37)8-10-28(26)30-22-41(12-4-11-38)32-18-25(7-9-29(30)32)21-40-15-13-39(14-16-40)20-24-6-5-23(2)31(34)17-24/h5-10,17-19,22H,3-4,11-16,20-21,38H2,1-2H3
InChIKeyAXZNAVCEXNGIIV-UHFFFAOYSA-N
MW599.14 g/mol
LogP7.40
Rot. Bonds10

About 3-[6-[[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine

3-[6-[[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (PubChem CID 129193758) has the molecular formula C33H38ClF3N4O and a molecular weight of 599.14 g/mol. Its IUPAC name is 3-[6-[[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[6-[[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
PubChem CID129193758
Molecular FormulaC33H38ClF3N4O
Molecular Weight599.14 g/mol
Exact Mass598.27
IUPAC Name3-[6-[[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
SMILESCCc1cc(OC(F)(F)F)ccc1-c1cn(CCCN)c2cc(CN3CCN(Cc4ccc(C)c(Cl)c4)CC3)ccc12
InChIInChI=1S/C33H38ClF3N4O/c1-3-26-19-27(42-33(35,36)37)8-10-28(26)30-22-41(12-4-11-38)32-18-25(7-9-29(30)32)21-40-15-13-39(14-16-40)20-24-6-5-23(2)31(34)17-24/h5-10,17-19,22H,3-4,11-16,20-21,38H2,1-2H3
InChIKeyAXZNAVCEXNGIIV-UHFFFAOYSA-N
XLogP7.40
TPSA46.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.14
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
The IUPAC name of 3-[6-[[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (CID 129193758) is 3-[6-[[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.
What is the SMILES notation for 3-[6-[[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
The canonical SMILES for 3-[6-[[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine is CCc1cc(OC(F)(F)F)ccc1-c1cn(CCCN)c2cc(CN3CCN(Cc4ccc(C)c(Cl)c4)CC3)ccc12.
What is the InChIKey of 3-[6-[[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
The InChIKey is AXZNAVCEXNGIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClF3N4O/c1-3-26-19-27(42-33(35,36)37)8-10-28(26)30-22-41(12-4-11-38)32-18-25(7-9-29(30)32)21-40-15-13-39(14-16-40)20-24-6-5-23(2)31(34)17-24/h5-10,17-19,22H,3-4,11-16,20-21,38H2,1-2H3.
What are the key properties of 3-[6-[[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
3-[6-[[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine has a molecular weight of 599.14 g/mol, XLogP of 7.40, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-[(3-chloro-4-methylphenyl)methyl]piperazin-1-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine is sourced from PubChem (CID 129193758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).