3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine

C30H31Cl2F3N4O — CID 118541044

IUPAC3-[5-[[4-[(2,6-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(Cc4c(Cl)cccc4Cl)CC3)ccc21
InChIInChI=1S/C30H31Cl2F3N4O/c31-27-3-1-4-28(32)26(27)19-38-15-13-37(14-16-38)18-21-5-10-29-24(17-21)25(20-39(29)12-2-11-36)22-6-8-23(9-7-22)40-30(33,34)35/h1,3-10,17,20H,2,11-16,18-19,36H2
InChIKeyGQVNCEXITJSQSG-UHFFFAOYSA-N
MW591.51 g/mol
LogP7.18
Rot. Bonds9

About 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine

3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (PubChem CID 118541044) has the molecular formula C30H31Cl2F3N4O and a molecular weight of 591.51 g/mol. Its IUPAC name is 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
PubChem CID118541044
Molecular FormulaC30H31Cl2F3N4O
Molecular Weight591.51 g/mol
Exact Mass590.18
IUPAC Name3-[5-[[4-[(2,6-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(Cc4c(Cl)cccc4Cl)CC3)ccc21
InChIInChI=1S/C30H31Cl2F3N4O/c31-27-3-1-4-28(32)26(27)19-38-15-13-37(14-16-38)18-21-5-10-29-24(17-21)25(20-39(29)12-2-11-36)22-6-8-23(9-7-22)40-30(33,34)35/h1,3-10,17,20H,2,11-16,18-19,36H2
InChIKeyGQVNCEXITJSQSG-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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Related Compounds

6-chloro-3-[[4,4-difluoro-3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-1H-indole
CID 134141081
6-chloro-3-[[4,4-difluoro-3-[2-(2-methoxyphenyl)ethyl]piperidin-1-yl]methyl]-1H-indole
CID 134143623
Pan-RAS-IN-1
CID 102004330
N,N-diethyl-2-[5-[4-(4-fluorophenoxy)phenyl]indol-1-yl]ethanamine
CID 67997503
3-(1,2,3,6-tetrahydropyridin-4-yl)-5-[4-(trifluoromethoxy)phenyl]-1H-indole
CID 49830978
5-fluoro-3-[2-[4-[2-(4-methoxyphenyl)phenyl]piperazin-1-yl]ethyl]-1H-indole
CID 145981563
1-(4-Fluorobenzyl)-5-[4-(trifluoromethoxy)phenyl]-1H-indole
CID 11292068
N-[[1-ethyl-3-[3-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-1-phenylethanamine
CID 21087519
N-[[1-ethyl-3-[3-(trifluoromethyl)phenyl]indol-5-yl]methyl]-1-(3-methoxyphenyl)ethanamine
CID 21087520
N-[[1-ethyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-1-naphthalen-1-ylethanamine
CID 21087521
N-[[1-ethyl-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-1-phenylethanamine
CID 21087522
1-Benzyl-5-[4-(trifluoromethoxy)phenyl]-1H-indole
CID 22032903

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
The IUPAC name of 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (CID 118541044) is 3-[5-[[4-[(2,6-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-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
The canonical SMILES for 3-[5-[[4-[(2,6-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(Cc4c(Cl)cccc4Cl)CC3)ccc21.
What is the InChIKey of 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
The InChIKey is GQVNCEXITJSQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2F3N4O/c31-27-3-1-4-28(32)26(27)19-38-15-13-37(14-16-38)18-21-5-10-29-24(17-21)25(20-39(29)12-2-11-36)22-6-8-23(9-7-22)40-30(33,34)35/h1,3-10,17,20H,2,11-16,18-19,36H2.
What are the key properties of 3-[5-[[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?
3-[5-[[4-[(2,6-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-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine is sourced from PubChem (CID 118541044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).