(E)-but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenylsulfanyl-1H-indole

C24H24N2O4S — CID 19042920

IUPAC(E)-but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenylsulfanyl-1H-indole
SMILESCN1CC=C(c2c[nH]c3ccc(Sc4ccccc4)cc23)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H20N2S.C4H4O4/c1-22-11-9-15(10-12-22)19-14-21-20-8-7-17(13-18(19)20)23-16-5-3-2-4-6-16;5-3(6)1-2-4(7)8/h2-9,13-14,21H,10-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZYZINRYVDZLNEK-WLHGVMLRSA-N
MW436.53 g/mol
LogP4.75
Rot. Bonds5

About (E)-but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenylsulfanyl-1H-indole

(E)-but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenylsulfanyl-1H-indole (PubChem CID 19042920) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenylsulfanyl-1H-indole.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenylsulfanyl-1H-indole
PubChem CID19042920
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Name(E)-but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenylsulfanyl-1H-indole
SMILESCN1CC=C(c2c[nH]c3ccc(Sc4ccccc4)cc23)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H20N2S.C4H4O4/c1-22-11-9-15(10-12-22)19-14-21-20-8-7-17(13-18(19)20)23-16-5-3-2-4-6-16;5-3(6)1-2-4(7)8/h2-9,13-14,21H,10-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZYZINRYVDZLNEK-WLHGVMLRSA-N
XLogP4.75
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.75
H-Bond Donors ≤ 53
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;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenylsulfanyl-1H-indole?
The IUPAC name of (E)-but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenylsulfanyl-1H-indole (CID 19042920) is (E)-but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenylsulfanyl-1H-indole.
What is the SMILES notation for (E)-but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenylsulfanyl-1H-indole?
The canonical SMILES for (E)-but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenylsulfanyl-1H-indole is CN1CC=C(c2c[nH]c3ccc(Sc4ccccc4)cc23)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenylsulfanyl-1H-indole?
The InChIKey is ZYZINRYVDZLNEK-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H20N2S.C4H4O4/c1-22-11-9-15(10-12-22)19-14-21-20-8-7-17(13-18(19)20)23-16-5-3-2-4-6-16;5-3(6)1-2-4(7)8/h2-9,13-14,21H,10-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenylsulfanyl-1H-indole?
(E)-but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenylsulfanyl-1H-indole has a molecular weight of 436.53 g/mol, XLogP of 4.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-phenylsulfanyl-1H-indole is sourced from PubChem (CID 19042920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).