[2-[5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-butylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine

C33H37F3N4O3 — CID 129193577

IUPAC[2-[5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-butylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2CN)c2cc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc21
InChIInChI=1S/C33H37F3N4O3/c1-2-3-10-40-21-29(27-7-6-26(17-25(27)18-37)43-33(34,35)36)28-15-23(4-8-30(28)40)19-38-11-13-39(14-12-38)20-24-5-9-31-32(16-24)42-22-41-31/h4-9,15-17,21H,2-3,10-14,18-20,22,37H2,1H3
InChIKeyZKNRWVKEDPJXRF-UHFFFAOYSA-N
MW594.68 g/mol
LogP6.51
Rot. Bonds10

About [2-[5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-butylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine

[2-[5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-butylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine (PubChem CID 129193577) has the molecular formula C33H37F3N4O3 and a molecular weight of 594.68 g/mol. Its IUPAC name is [2-[5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-butylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine.

Molecular Properties

Compound Name[2-[5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-butylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine
PubChem CID129193577
Molecular FormulaC33H37F3N4O3
Molecular Weight594.68 g/mol
Exact Mass594.28
IUPAC Name[2-[5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-butylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine
SMILESCCCCn1cc(-c2ccc(OC(F)(F)F)cc2CN)c2cc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc21
InChIInChI=1S/C33H37F3N4O3/c1-2-3-10-40-21-29(27-7-6-26(17-25(27)18-37)43-33(34,35)36)28-15-23(4-8-30(28)40)19-38-11-13-39(14-12-38)20-24-5-9-31-32(16-24)42-22-41-31/h4-9,15-17,21H,2-3,10-14,18-20,22,37H2,1H3
InChIKeyZKNRWVKEDPJXRF-UHFFFAOYSA-N
XLogP6.51
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.68
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-butylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine?
The IUPAC name of [2-[5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-butylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine (CID 129193577) is [2-[5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-butylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine.
What is the SMILES notation for [2-[5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-butylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine?
The canonical SMILES for [2-[5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-butylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine is CCCCn1cc(-c2ccc(OC(F)(F)F)cc2CN)c2cc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc21.
What is the InChIKey of [2-[5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-butylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine?
The InChIKey is ZKNRWVKEDPJXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N4O3/c1-2-3-10-40-21-29(27-7-6-26(17-25(27)18-37)43-33(34,35)36)28-15-23(4-8-30(28)40)19-38-11-13-39(14-12-38)20-24-5-9-31-32(16-24)42-22-41-31/h4-9,15-17,21H,2-3,10-14,18-20,22,37H2,1H3.
What are the key properties of [2-[5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-butylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine?
[2-[5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-butylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine has a molecular weight of 594.68 g/mol, XLogP of 6.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-1-butylindol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 129193577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).