N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindole-5-carboxamide;(E)-but-2-enedioic acid

C21H25N3O5 — CID 10046469

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindole-5-carboxamide;(E)-but-2-enedioic acid
SMILESCn1ccc2cc(C(=O)NC3CN4CCC3CC4)ccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H21N3O.C4H4O4/c1-19-7-4-13-10-14(2-3-16(13)19)17(21)18-15-11-20-8-5-12(15)6-9-20;5-3(6)1-2-4(7)8/h2-4,7,10,12,15H,5-6,8-9,11H2,1H3,(H,18,21);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHYIVFOZSDNUKSJ-WLHGVMLRSA-N
MW399.45 g/mol
LogP1.71
Rot. Bonds4

About N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindole-5-carboxamide;(E)-but-2-enedioic acid

N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindole-5-carboxamide;(E)-but-2-enedioic acid (PubChem CID 10046469) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindole-5-carboxamide;(E)-but-2-enedioic acid.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindole-5-carboxamide;(E)-but-2-enedioic acid
PubChem CID10046469
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindole-5-carboxamide;(E)-but-2-enedioic acid
SMILESCn1ccc2cc(C(=O)NC3CN4CCC3CC4)ccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H21N3O.C4H4O4/c1-19-7-4-13-10-14(2-3-16(13)19)17(21)18-15-11-20-8-5-12(15)6-9-20;5-3(6)1-2-4(7)8/h2-4,7,10,12,15H,5-6,8-9,11H2,1H3,(H,18,21);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHYIVFOZSDNUKSJ-WLHGVMLRSA-N
XLogP1.71
TPSA111.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindole-5-carboxamide;(E)-but-2-enedioic acid with MolForge

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2H-chromene-6-carboxamide;(E)-but-2-enedioic acid
CID 23394132
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide;(E)-but-2-enoic acid
CID 91116087
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-5-carboxamide;(E)-but-2-enoic acid
CID 91309214
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-1-benzofuran-6-carboxamide
CID 22481785
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1-benzofuran-6-carboxamide
CID 10356529
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide
CID 16787826
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-benzothiophene-5-carboxamide
CID 23529193
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-bromo-4-methylbenzamide
CID 81472016
3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-methylbenzamide
CID 16793700
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylquinoline-6-carboxamide
CID 58932940
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(125I)iodo(125I)benzamide
CID 11325679

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindole-5-carboxamide;(E)-but-2-enedioic acid?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindole-5-carboxamide;(E)-but-2-enedioic acid (CID 10046469) is N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindole-5-carboxamide;(E)-but-2-enedioic acid.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindole-5-carboxamide;(E)-but-2-enedioic acid?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindole-5-carboxamide;(E)-but-2-enedioic acid is Cn1ccc2cc(C(=O)NC3CN4CCC3CC4)ccc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindole-5-carboxamide;(E)-but-2-enedioic acid?
The InChIKey is HYIVFOZSDNUKSJ-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H21N3O.C4H4O4/c1-19-7-4-13-10-14(2-3-16(13)19)17(21)18-15-11-20-8-5-12(15)6-9-20;5-3(6)1-2-4(7)8/h2-4,7,10,12,15H,5-6,8-9,11H2,1H3,(H,18,21);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindole-5-carboxamide;(E)-but-2-enedioic acid?
N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindole-5-carboxamide;(E)-but-2-enedioic acid has a molecular weight of 399.45 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindole-5-carboxamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 10046469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).