(E)-but-2-enedioic acid;N-[3-(1H-indol-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine

C26H29N3O4 — CID 66787494

IUPAC(E)-but-2-enedioic acid;N-[3-(1H-indol-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN1C2CCC1CC(Nc1cccc(-c3ccc4[nH]ccc4c3)c1)C2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H25N3.C4H4O4/c1-25-20-6-7-21(25)14-19(13-20)24-18-4-2-3-15(12-18)16-5-8-22-17(11-16)9-10-23-22;5-3(6)1-2-4(7)8/h2-5,8-12,19-21,23-24H,6-7,13-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIBMSYGCGNLICKO-WLHGVMLRSA-N
MW447.54 g/mol
LogP4.58
Rot. Bonds5

About (E)-but-2-enedioic acid;N-[3-(1H-indol-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine

(E)-but-2-enedioic acid;N-[3-(1H-indol-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 66787494) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[3-(1H-indol-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-[3-(1H-indol-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID66787494
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name(E)-but-2-enedioic acid;N-[3-(1H-indol-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCN1C2CCC1CC(Nc1cccc(-c3ccc4[nH]ccc4c3)c1)C2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H25N3.C4H4O4/c1-25-20-6-7-21(25)14-19(13-20)24-18-4-2-3-15(12-18)16-5-8-22-17(11-16)9-10-23-22;5-3(6)1-2-4(7)8/h2-5,8-12,19-21,23-24H,6-7,13-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIBMSYGCGNLICKO-WLHGVMLRSA-N
XLogP4.58
TPSA105.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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;N-[3-(1H-indol-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of (E)-but-2-enedioic acid;N-[3-(1H-indol-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine (CID 66787494) is (E)-but-2-enedioic acid;N-[3-(1H-indol-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;N-[3-(1H-indol-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for (E)-but-2-enedioic acid;N-[3-(1H-indol-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine is CN1C2CCC1CC(Nc1cccc(-c3ccc4[nH]ccc4c3)c1)C2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-[3-(1H-indol-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is IBMSYGCGNLICKO-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H25N3.C4H4O4/c1-25-20-6-7-21(25)14-19(13-20)24-18-4-2-3-15(12-18)16-5-8-22-17(11-16)9-10-23-22;5-3(6)1-2-4(7)8/h2-5,8-12,19-21,23-24H,6-7,13-14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-[3-(1H-indol-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
(E)-but-2-enedioic acid;N-[3-(1H-indol-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 447.54 g/mol, XLogP of 4.58, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-[3-(1H-indol-5-yl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 66787494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).