bis[1-(dimethylamino)-2-(7-fluoroindol-1-yl)ethyl] (E)-but-2-enedioate

C28H30F2N4O4 — CID 166791751

IUPACbis[1-(dimethylamino)-2-(7-fluoroindol-1-yl)ethyl] (E)-but-2-enedioate
SMILESCN(C)C(Cn1ccc2cccc(F)c21)OC(=O)/C=C/C(=O)OC(Cn1ccc2cccc(F)c21)N(C)C
InChIInChI=1S/C28H30F2N4O4/c1-31(2)23(17-33-15-13-19-7-5-9-21(29)27(19)33)37-25(35)11-12-26(36)38-24(32(3)4)18-34-16-14-20-8-6-10-22(30)28(20)34/h5-16,23-24H,17-18H2,1-4H3/b12-11+
InChIKeyKAQMWZSLENKOBI-VAWYXSNFSA-N
MW524.57 g/mol
LogP3.99
Rot. Bonds10

About bis[1-(dimethylamino)-2-(7-fluoroindol-1-yl)ethyl] (E)-but-2-enedioate

bis[1-(dimethylamino)-2-(7-fluoroindol-1-yl)ethyl] (E)-but-2-enedioate (PubChem CID 166791751) has the molecular formula C28H30F2N4O4 and a molecular weight of 524.57 g/mol. Its IUPAC name is bis[1-(dimethylamino)-2-(7-fluoroindol-1-yl)ethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[1-(dimethylamino)-2-(7-fluoroindol-1-yl)ethyl] (E)-but-2-enedioate
PubChem CID166791751
Molecular FormulaC28H30F2N4O4
Molecular Weight524.57 g/mol
Exact Mass524.22
IUPAC Namebis[1-(dimethylamino)-2-(7-fluoroindol-1-yl)ethyl] (E)-but-2-enedioate
SMILESCN(C)C(Cn1ccc2cccc(F)c21)OC(=O)/C=C/C(=O)OC(Cn1ccc2cccc(F)c21)N(C)C
InChIInChI=1S/C28H30F2N4O4/c1-31(2)23(17-33-15-13-19-7-5-9-21(29)27(19)33)37-25(35)11-12-26(36)38-24(32(3)4)18-34-16-14-20-8-6-10-22(30)28(20)34/h5-16,23-24H,17-18H2,1-4H3/b12-11+
InChIKeyKAQMWZSLENKOBI-VAWYXSNFSA-N
XLogP3.99
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis[1-(dimethylamino)-2-(7-fluoroindol-1-yl)ethyl] (E)-but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis[1-(dimethylamino)-2-(7-fluoroindol-1-yl)ethyl] (E)-but-2-enedioate?
The IUPAC name of bis[1-(dimethylamino)-2-(7-fluoroindol-1-yl)ethyl] (E)-but-2-enedioate (CID 166791751) is bis[1-(dimethylamino)-2-(7-fluoroindol-1-yl)ethyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[1-(dimethylamino)-2-(7-fluoroindol-1-yl)ethyl] (E)-but-2-enedioate?
The canonical SMILES for bis[1-(dimethylamino)-2-(7-fluoroindol-1-yl)ethyl] (E)-but-2-enedioate is CN(C)C(Cn1ccc2cccc(F)c21)OC(=O)/C=C/C(=O)OC(Cn1ccc2cccc(F)c21)N(C)C.
What is the InChIKey of bis[1-(dimethylamino)-2-(7-fluoroindol-1-yl)ethyl] (E)-but-2-enedioate?
The InChIKey is KAQMWZSLENKOBI-VAWYXSNFSA-N. The full InChI is InChI=1S/C28H30F2N4O4/c1-31(2)23(17-33-15-13-19-7-5-9-21(29)27(19)33)37-25(35)11-12-26(36)38-24(32(3)4)18-34-16-14-20-8-6-10-22(30)28(20)34/h5-16,23-24H,17-18H2,1-4H3/b12-11+.
What are the key properties of bis[1-(dimethylamino)-2-(7-fluoroindol-1-yl)ethyl] (E)-but-2-enedioate?
bis[1-(dimethylamino)-2-(7-fluoroindol-1-yl)ethyl] (E)-but-2-enedioate has a molecular weight of 524.57 g/mol, XLogP of 3.99, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(dimethylamino)-2-(7-fluoroindol-1-yl)ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 166791751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).