(E)-but-2-enedioic acid;5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indole

C25H27N3O5 — CID 66787975

IUPAC(E)-but-2-enedioic acid;5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indole
SMILESCN1C2CCC1CC(Oc1ccc(-c3ccc4[nH]ccc4c3)cn1)C2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H23N3O.C4H4O4/c1-24-17-4-5-18(24)12-19(11-17)25-21-7-3-16(13-23-21)14-2-6-20-15(10-14)8-9-22-20;5-3(6)1-2-4(7)8/h2-3,6-10,13,17-19,22H,4-5,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCPYCPQIOAVGSRQ-WLHGVMLRSA-N
MW449.51 g/mol
LogP3.95
Rot. Bonds5

About (E)-but-2-enedioic acid;5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indole

(E)-but-2-enedioic acid;5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indole (PubChem CID 66787975) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indole.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indole
PubChem CID66787975
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name(E)-but-2-enedioic acid;5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indole
SMILESCN1C2CCC1CC(Oc1ccc(-c3ccc4[nH]ccc4c3)cn1)C2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H23N3O.C4H4O4/c1-24-17-4-5-18(24)12-19(11-17)25-21-7-3-16(13-23-21)14-2-6-20-15(10-14)8-9-22-20;5-3(6)1-2-4(7)8/h2-3,6-10,13,17-19,22H,4-5,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyCPYCPQIOAVGSRQ-WLHGVMLRSA-N
XLogP3.95
TPSA115.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.95
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-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indole?
The IUPAC name of (E)-but-2-enedioic acid;5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indole (CID 66787975) is (E)-but-2-enedioic acid;5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indole.
What is the SMILES notation for (E)-but-2-enedioic acid;5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indole?
The canonical SMILES for (E)-but-2-enedioic acid;5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indole is CN1C2CCC1CC(Oc1ccc(-c3ccc4[nH]ccc4c3)cn1)C2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indole?
The InChIKey is CPYCPQIOAVGSRQ-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H23N3O.C4H4O4/c1-24-17-4-5-18(24)12-19(11-17)25-21-7-3-16(13-23-21)14-2-6-20-15(10-14)8-9-22-20;5-3(6)1-2-4(7)8/h2-3,6-10,13,17-19,22H,4-5,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indole?
(E)-but-2-enedioic acid;5-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indole has a molecular weight of 449.51 g/mol, XLogP of 3.95, 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-[6-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-3-pyridinyl]-1H-indole is sourced from PubChem (CID 66787975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).