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

C30H33Cl4F3N4O — CID 129185856

IUPAC3-[5-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;dihydrochloride
SMILESCl.Cl.NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)ccc21
InChIInChI=1S/C30H31Cl2F3N4O.2ClH/c31-27-8-2-22(17-28(27)32)19-38-14-12-37(13-15-38)18-21-3-9-29-25(16-21)26(20-39(29)11-1-10-36)23-4-6-24(7-5-23)40-30(33,34)35;;/h2-9,16-17,20H,1,10-15,18-19,36H2;2*1H
InChIKeyWXXJXZXQDNHUQY-UHFFFAOYSA-N
MW664.43 g/mol
LogP8.02
Rot. Bonds9

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

3-[5-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;dihydrochloride (PubChem CID 129185856) has the molecular formula C30H33Cl4F3N4O and a molecular weight of 664.43 g/mol. Its IUPAC name is 3-[5-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;dihydrochloride.

Molecular Properties

Compound Name3-[5-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;dihydrochloride
PubChem CID129185856
Molecular FormulaC30H33Cl4F3N4O
Molecular Weight664.43 g/mol
Exact Mass662.14
IUPAC Name3-[5-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;dihydrochloride
SMILESCl.Cl.NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)ccc21
InChIInChI=1S/C30H31Cl2F3N4O.2ClH/c31-27-8-2-22(17-28(27)32)19-38-14-12-37(13-15-38)18-21-3-9-29-25(16-21)26(20-39(29)11-1-10-36)23-4-6-24(7-5-23)40-30(33,34)35;;/h2-9,16-17,20H,1,10-15,18-19,36H2;2*1H
InChIKeyWXXJXZXQDNHUQY-UHFFFAOYSA-N
XLogP8.02
TPSA46.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.43
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;dihydrochloride?
The IUPAC name of 3-[5-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;dihydrochloride (CID 129185856) is 3-[5-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;dihydrochloride.
What is the SMILES notation for 3-[5-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;dihydrochloride?
The canonical SMILES for 3-[5-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;dihydrochloride is Cl.Cl.NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)ccc21.
What is the InChIKey of 3-[5-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;dihydrochloride?
The InChIKey is WXXJXZXQDNHUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2F3N4O.2ClH/c31-27-8-2-22(17-28(27)32)19-38-14-12-37(13-15-38)18-21-3-9-29-25(16-21)26(20-39(29)11-1-10-36)23-4-6-24(7-5-23)40-30(33,34)35;;/h2-9,16-17,20H,1,10-15,18-19,36H2;2*1H.
What are the key properties of 3-[5-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;dihydrochloride?
3-[5-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;dihydrochloride has a molecular weight of 664.43 g/mol, XLogP of 8.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine;dihydrochloride is sourced from PubChem (CID 129185856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).