(E)-but-2-enedioic acid;2-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-N,N-dimethylethanamine

C22H30N2O4 — CID 6444790

IUPAC(E)-but-2-enedioic acid;2-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-N,N-dimethylethanamine
SMILESCN(C)CCn1c2c(c3ccccc31)CCCCCC2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H26N2.C4H4O4/c1-19(2)13-14-20-17-11-6-4-3-5-9-15(17)16-10-7-8-12-18(16)20;5-3(6)1-2-4(7)8/h7-8,10,12H,3-6,9,11,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQJALLUCCNRGFSF-WLHGVMLRSA-N
MW386.49 g/mol
LogP3.57
Rot. Bonds5

About (E)-but-2-enedioic acid;2-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-N,N-dimethylethanamine

(E)-but-2-enedioic acid;2-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-N,N-dimethylethanamine (PubChem CID 6444790) has the molecular formula C22H30N2O4 and a molecular weight of 386.49 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-N,N-dimethylethanamine
PubChem CID6444790
Molecular FormulaC22H30N2O4
Molecular Weight386.49 g/mol
Exact Mass386.22
IUPAC Name(E)-but-2-enedioic acid;2-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-N,N-dimethylethanamine
SMILESCN(C)CCn1c2c(c3ccccc31)CCCCCC2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H26N2.C4H4O4/c1-19(2)13-14-20-17-11-6-4-3-5-9-15(17)16-10-7-8-12-18(16)20;5-3(6)1-2-4(7)8/h7-8,10,12H,3-6,9,11,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQJALLUCCNRGFSF-WLHGVMLRSA-N
XLogP3.57
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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;2-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-N,N-dimethylethanamine?
The IUPAC name of (E)-but-2-enedioic acid;2-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-N,N-dimethylethanamine (CID 6444790) is (E)-but-2-enedioic acid;2-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-N,N-dimethylethanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-N,N-dimethylethanamine?
The canonical SMILES for (E)-but-2-enedioic acid;2-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-N,N-dimethylethanamine is CN(C)CCn1c2c(c3ccccc31)CCCCCC2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-N,N-dimethylethanamine?
The InChIKey is QJALLUCCNRGFSF-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H26N2.C4H4O4/c1-19(2)13-14-20-17-11-6-4-3-5-9-15(17)16-10-7-8-12-18(16)20;5-3(6)1-2-4(7)8/h7-8,10,12H,3-6,9,11,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-N,N-dimethylethanamine?
(E)-but-2-enedioic acid;2-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-N,N-dimethylethanamine has a molecular weight of 386.49 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-(6,7,8,9,10,11-hexahydrocycloocta[b]indol-5-yl)-N,N-dimethylethanamine is sourced from PubChem (CID 6444790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).