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

C33H38ClF3N4O2 — CID 129193759

IUPAC3-[5-[[4-[(2-chloro-5-methoxyphenyl)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)c2ccc(CN3CCN(Cc4cc(OC)ccc4Cl)CC3)cc12
InChIInChI=1S/C33H38ClF3N4O2/c1-3-24-18-27(43-33(35,36)37)6-8-28(24)30-22-41(12-4-11-38)32-10-5-23(17-29(30)32)20-39-13-15-40(16-14-39)21-25-19-26(42-2)7-9-31(25)34/h5-10,17-19,22H,3-4,11-16,20-21,38H2,1-2H3
InChIKeyRPXATKKWDBIRAL-UHFFFAOYSA-N
MW615.14 g/mol
LogP7.10
Rot. Bonds11

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

3-[5-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (PubChem CID 129193759) has the molecular formula C33H38ClF3N4O2 and a molecular weight of 615.14 g/mol. Its IUPAC name is 3-[5-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
PubChem CID129193759
Molecular FormulaC33H38ClF3N4O2
Molecular Weight615.14 g/mol
Exact Mass614.26
IUPAC Name3-[5-[[4-[(2-chloro-5-methoxyphenyl)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)c2ccc(CN3CCN(Cc4cc(OC)ccc4Cl)CC3)cc12
InChIInChI=1S/C33H38ClF3N4O2/c1-3-24-18-27(43-33(35,36)37)6-8-28(24)30-22-41(12-4-11-38)32-10-5-23(17-29(30)32)20-39-13-15-40(16-14-39)21-25-19-26(42-2)7-9-31(25)34/h5-10,17-19,22H,3-4,11-16,20-21,38H2,1-2H3
InChIKeyRPXATKKWDBIRAL-UHFFFAOYSA-N
XLogP7.10
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.14
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
The IUPAC name of 3-[5-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (CID 129193759) is 3-[5-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.
What is the SMILES notation for 3-[5-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
The canonical SMILES for 3-[5-[[4-[(2-chloro-5-methoxyphenyl)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)c2ccc(CN3CCN(Cc4cc(OC)ccc4Cl)CC3)cc12.
What is the InChIKey of 3-[5-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
The InChIKey is RPXATKKWDBIRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClF3N4O2/c1-3-24-18-27(43-33(35,36)37)6-8-28(24)30-22-41(12-4-11-38)32-10-5-23(17-29(30)32)20-39-13-15-40(16-14-39)21-25-19-26(42-2)7-9-31(25)34/h5-10,17-19,22H,3-4,11-16,20-21,38H2,1-2H3.
What are the key properties of 3-[5-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
3-[5-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine has a molecular weight of 615.14 g/mol, XLogP of 7.10, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-[(2-chloro-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]-3-[2-ethyl-4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine is sourced from PubChem (CID 129193759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).