(E)-but-2-enedioic acid;5-[5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-pyridinyl]-2-(trifluoromethyl)-1H-indole

C26H26F3N3O5 — CID 66787925

IUPAC(E)-but-2-enedioic acid;5-[5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-pyridinyl]-2-(trifluoromethyl)-1H-indole
SMILESCN1C2CCC1CC(Oc1ccc(-c3ccc4[nH]c(C(F)(F)F)cc4c3)nc1)C2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H22F3N3O.C4H4O4/c1-28-15-3-4-16(28)11-18(10-15)29-17-5-7-19(26-12-17)13-2-6-20-14(8-13)9-21(27-20)22(23,24)25;5-3(6)1-2-4(7)8/h2,5-9,12,15-16,18,27H,3-4,10-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDKCRZNWPEAQEDE-WLHGVMLRSA-N
MW517.50 g/mol
LogP4.96
Rot. Bonds5

About (E)-but-2-enedioic acid;5-[5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-pyridinyl]-2-(trifluoromethyl)-1H-indole

(E)-but-2-enedioic acid;5-[5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-pyridinyl]-2-(trifluoromethyl)-1H-indole (PubChem CID 66787925) has the molecular formula C26H26F3N3O5 and a molecular weight of 517.50 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;5-[5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-pyridinyl]-2-(trifluoromethyl)-1H-indole.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;5-[5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-pyridinyl]-2-(trifluoromethyl)-1H-indole
PubChem CID66787925
Molecular FormulaC26H26F3N3O5
Molecular Weight517.50 g/mol
Exact Mass517.18
IUPAC Name(E)-but-2-enedioic acid;5-[5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-pyridinyl]-2-(trifluoromethyl)-1H-indole
SMILESCN1C2CCC1CC(Oc1ccc(-c3ccc4[nH]c(C(F)(F)F)cc4c3)nc1)C2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H22F3N3O.C4H4O4/c1-28-15-3-4-16(28)11-18(10-15)29-17-5-7-19(26-12-17)13-2-6-20-14(8-13)9-21(27-20)22(23,24)25;5-3(6)1-2-4(7)8/h2,5-9,12,15-16,18,27H,3-4,10-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyDKCRZNWPEAQEDE-WLHGVMLRSA-N
XLogP4.96
TPSA115.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.50
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;5-[5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-pyridinyl]-2-(trifluoromethyl)-1H-indole?
The IUPAC name of (E)-but-2-enedioic acid;5-[5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-pyridinyl]-2-(trifluoromethyl)-1H-indole (CID 66787925) is (E)-but-2-enedioic acid;5-[5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-pyridinyl]-2-(trifluoromethyl)-1H-indole.
What is the SMILES notation for (E)-but-2-enedioic acid;5-[5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-pyridinyl]-2-(trifluoromethyl)-1H-indole?
The canonical SMILES for (E)-but-2-enedioic acid;5-[5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-pyridinyl]-2-(trifluoromethyl)-1H-indole is CN1C2CCC1CC(Oc1ccc(-c3ccc4[nH]c(C(F)(F)F)cc4c3)nc1)C2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;5-[5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-pyridinyl]-2-(trifluoromethyl)-1H-indole?
The InChIKey is DKCRZNWPEAQEDE-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H22F3N3O.C4H4O4/c1-28-15-3-4-16(28)11-18(10-15)29-17-5-7-19(26-12-17)13-2-6-20-14(8-13)9-21(27-20)22(23,24)25;5-3(6)1-2-4(7)8/h2,5-9,12,15-16,18,27H,3-4,10-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;5-[5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-pyridinyl]-2-(trifluoromethyl)-1H-indole?
(E)-but-2-enedioic acid;5-[5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-pyridinyl]-2-(trifluoromethyl)-1H-indole has a molecular weight of 517.50 g/mol, XLogP of 4.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;5-[5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-2-pyridinyl]-2-(trifluoromethyl)-1H-indole is sourced from PubChem (CID 66787925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).