3-[5-[[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine

C30H31Cl2F3N4O — CID 129185692

IUPAC3-[5-[[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
SMILESNCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4cc(Cl)ccc4Cl)CC3)ccc21
InChIInChI=1S/C30H31Cl2F3N4O/c31-24-5-8-28(32)23(17-24)19-38-14-12-37(13-15-38)18-21-2-9-29-26(16-21)27(20-39(29)11-1-10-36)22-3-6-25(7-4-22)40-30(33,34)35/h2-9,16-17,20H,1,10-15,18-19,36H2
InChIKeyLWJNWQATBQKDIX-UHFFFAOYSA-N
MW591.51 g/mol
LogP7.18
Rot. Bonds9

About 3-[5-[[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine

3-[5-[[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (PubChem CID 129185692) has the molecular formula C30H31Cl2F3N4O and a molecular weight of 591.51 g/mol. Its IUPAC name is 3-[5-[[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-[[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
PubChem CID129185692
Molecular FormulaC30H31Cl2F3N4O
Molecular Weight591.51 g/mol
Exact Mass590.18
IUPAC Name3-[5-[[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
SMILESNCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4cc(Cl)ccc4Cl)CC3)ccc21
InChIInChI=1S/C30H31Cl2F3N4O/c31-24-5-8-28(32)23(17-24)19-38-14-12-37(13-15-38)18-21-2-9-29-26(16-21)27(20-39(29)11-1-10-36)22-3-6-25(7-4-22)40-30(33,34)35/h2-9,16-17,20H,1,10-15,18-19,36H2
InChIKeyLWJNWQATBQKDIX-UHFFFAOYSA-N
XLogP7.18
TPSA46.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.51
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
The IUPAC name of 3-[5-[[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (CID 129185692) is 3-[5-[[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.
What is the SMILES notation for 3-[5-[[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
The canonical SMILES for 3-[5-[[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine is NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4cc(Cl)ccc4Cl)CC3)ccc21.
What is the InChIKey of 3-[5-[[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
The InChIKey is LWJNWQATBQKDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2F3N4O/c31-24-5-8-28(32)23(17-24)19-38-14-12-37(13-15-38)18-21-2-9-29-26(16-21)27(20-39(29)11-1-10-36)22-3-6-25(7-4-22)40-30(33,34)35/h2-9,16-17,20H,1,10-15,18-19,36H2.
What are the key properties of 3-[5-[[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
3-[5-[[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine has a molecular weight of 591.51 g/mol, XLogP of 7.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine is sourced from PubChem (CID 129185692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).