5-bromo-3-(1-methylpiperidin-4-yl)-1H-indole;3-(1-methylpiperidin-4-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indole

C37H40BrF3N4 — CID 70302608

IUPAC5-bromo-3-(1-methylpiperidin-4-yl)-1H-indole;3-(1-methylpiperidin-4-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indole
SMILESCN1CCC(c2c[nH]c3ccc(Br)cc23)CC1.CN1CCC(c2c[nH]c3ccc(C=Cc4ccc(C(F)(F)F)cc4)cc23)CC1
InChIInChI=1S/C23H23F3N2.C14H17BrN2/c1-28-12-10-18(11-13-28)21-15-27-22-9-6-17(14-20(21)22)3-2-16-4-7-19(8-5-16)23(24,25)26;1-17-6-4-10(5-7-17)13-9-16-14-3-2-11(15)8-12(13)14/h2-9,14-15,18,27H,10-13H2,1H3;2-3,8-10,16H,4-7H2,1H3
InChIKeyOUNOAEYDTJVNND-UHFFFAOYSA-N
MW677.65 g/mol
LogP9.91
Rot. Bonds4

About 5-bromo-3-(1-methylpiperidin-4-yl)-1H-indole;3-(1-methylpiperidin-4-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indole

5-bromo-3-(1-methylpiperidin-4-yl)-1H-indole;3-(1-methylpiperidin-4-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indole (PubChem CID 70302608) has the molecular formula C37H40BrF3N4 and a molecular weight of 677.65 g/mol. Its IUPAC name is 5-bromo-3-(1-methylpiperidin-4-yl)-1H-indole;3-(1-methylpiperidin-4-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indole.

Molecular Properties

Compound Name5-bromo-3-(1-methylpiperidin-4-yl)-1H-indole;3-(1-methylpiperidin-4-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indole
PubChem CID70302608
Molecular FormulaC37H40BrF3N4
Molecular Weight677.65 g/mol
Exact Mass676.24
IUPAC Name5-bromo-3-(1-methylpiperidin-4-yl)-1H-indole;3-(1-methylpiperidin-4-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indole
SMILESCN1CCC(c2c[nH]c3ccc(Br)cc23)CC1.CN1CCC(c2c[nH]c3ccc(C=Cc4ccc(C(F)(F)F)cc4)cc23)CC1
InChIInChI=1S/C23H23F3N2.C14H17BrN2/c1-28-12-10-18(11-13-28)21-15-27-22-9-6-17(14-20(21)22)3-2-16-4-7-19(8-5-16)23(24,25)26;1-17-6-4-10(5-7-17)13-9-16-14-3-2-11(15)8-12(13)14/h2-9,14-15,18,27H,10-13H2,1H3;2-3,8-10,16H,4-7H2,1H3
InChIKeyOUNOAEYDTJVNND-UHFFFAOYSA-N
XLogP9.91
TPSA38.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.65
LogP ≤ 59.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(1-methylpiperidin-4-yl)-1H-indole;3-(1-methylpiperidin-4-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indole?
The IUPAC name of 5-bromo-3-(1-methylpiperidin-4-yl)-1H-indole;3-(1-methylpiperidin-4-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indole (CID 70302608) is 5-bromo-3-(1-methylpiperidin-4-yl)-1H-indole;3-(1-methylpiperidin-4-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indole.
What is the SMILES notation for 5-bromo-3-(1-methylpiperidin-4-yl)-1H-indole;3-(1-methylpiperidin-4-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indole?
The canonical SMILES for 5-bromo-3-(1-methylpiperidin-4-yl)-1H-indole;3-(1-methylpiperidin-4-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indole is CN1CCC(c2c[nH]c3ccc(Br)cc23)CC1.CN1CCC(c2c[nH]c3ccc(C=Cc4ccc(C(F)(F)F)cc4)cc23)CC1.
What is the InChIKey of 5-bromo-3-(1-methylpiperidin-4-yl)-1H-indole;3-(1-methylpiperidin-4-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indole?
The InChIKey is OUNOAEYDTJVNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2.C14H17BrN2/c1-28-12-10-18(11-13-28)21-15-27-22-9-6-17(14-20(21)22)3-2-16-4-7-19(8-5-16)23(24,25)26;1-17-6-4-10(5-7-17)13-9-16-14-3-2-11(15)8-12(13)14/h2-9,14-15,18,27H,10-13H2,1H3;2-3,8-10,16H,4-7H2,1H3.
What are the key properties of 5-bromo-3-(1-methylpiperidin-4-yl)-1H-indole;3-(1-methylpiperidin-4-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indole?
5-bromo-3-(1-methylpiperidin-4-yl)-1H-indole;3-(1-methylpiperidin-4-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indole has a molecular weight of 677.65 g/mol, XLogP of 9.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(1-methylpiperidin-4-yl)-1H-indole;3-(1-methylpiperidin-4-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-indole is sourced from PubChem (CID 70302608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).