but-2-enedioic acid;4-[[3-[2-(methylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one

C19H23N3O6 — CID 70195986

IUPACbut-2-enedioic acid;4-[[3-[2-(methylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
SMILESCNCCc1c[nH]c2ccc(CC3COC(=O)N3)cc12.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H19N3O2.C4H4O4/c1-16-5-4-11-8-17-14-3-2-10(7-13(11)14)6-12-9-20-15(19)18-12;5-3(6)1-2-4(7)8/h2-3,7-8,12,16-17H,4-6,9H2,1H3,(H,18,19);1-2H,(H,5,6)(H,7,8)
InChIKeyQDOIJUTVHIQKFS-UHFFFAOYSA-N
MW389.41 g/mol
LogP1.29
Rot. Bonds7

About but-2-enedioic acid;4-[[3-[2-(methylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one

but-2-enedioic acid;4-[[3-[2-(methylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one (PubChem CID 70195986) has the molecular formula C19H23N3O6 and a molecular weight of 389.41 g/mol. Its IUPAC name is but-2-enedioic acid;4-[[3-[2-(methylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Namebut-2-enedioic acid;4-[[3-[2-(methylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
PubChem CID70195986
Molecular FormulaC19H23N3O6
Molecular Weight389.41 g/mol
Exact Mass389.16
IUPAC Namebut-2-enedioic acid;4-[[3-[2-(methylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
SMILESCNCCc1c[nH]c2ccc(CC3COC(=O)N3)cc12.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H19N3O2.C4H4O4/c1-16-5-4-11-8-17-14-3-2-10(7-13(11)14)6-12-9-20-15(19)18-12;5-3(6)1-2-4(7)8/h2-3,7-8,12,16-17H,4-6,9H2,1H3,(H,18,19);1-2H,(H,5,6)(H,7,8)
InChIKeyQDOIJUTVHIQKFS-UHFFFAOYSA-N
XLogP1.29
TPSA140.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 51.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-[2-(trideuteriomethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;hydrochloride
CID 154731311
N,N-dimethyl-2-[5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1H-indol-3-yl]ethanamine oxide
CID 25241756
(4S)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;hydrofluoride
CID 71478513
(4S)-4-[[3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
CID 59719933
(4S)-4-[[3-[2-(dimethylamino)ethyl]-1H-indol-6-yl]methyl]-1,3-oxazolidin-2-one
CID 169444200
4-[[3-[2-[(3S)-3-[(benzylamino)methyl]pyrrolidin-1-yl]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
CID 70104584
4-[[3-(3-aminocyclobutyl)-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
CID 18691541
4-[[3-[3-(dimethylamino)cyclobutyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
CID 18366015
4-[[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;hydrobromide
CID 70195086
(4S)-4-[[3-[2-[bis(trideuteriomethyl)amino]-1,1-dideuterioethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;(4S)-4-[[3-[2-[bis(trideuteriomethyl)amino]-2,2-dideuterioethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;(4S)-4-[[3-[1,1-dideuterio-2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;(4S)-4-[[3-[2,2-dideuterio-2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;(4S)-4-[[3-[1,1-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one;(4S)-4-[[3-[2,2-dideuterio-2-[methyl(trideuteriomethyl)amino]ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
CID 160855534
4-[[3-[(2S)-2-aminocyclopropyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one
CID 70268262
benzyl (2R)-2-[[5-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 15547897

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;4-[[3-[2-(methylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of but-2-enedioic acid;4-[[3-[2-(methylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one (CID 70195986) is but-2-enedioic acid;4-[[3-[2-(methylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for but-2-enedioic acid;4-[[3-[2-(methylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for but-2-enedioic acid;4-[[3-[2-(methylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one is CNCCc1c[nH]c2ccc(CC3COC(=O)N3)cc12.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;4-[[3-[2-(methylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is QDOIJUTVHIQKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2.C4H4O4/c1-16-5-4-11-8-17-14-3-2-10(7-13(11)14)6-12-9-20-15(19)18-12;5-3(6)1-2-4(7)8/h2-3,7-8,12,16-17H,4-6,9H2,1H3,(H,18,19);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;4-[[3-[2-(methylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one?
but-2-enedioic acid;4-[[3-[2-(methylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 389.41 g/mol, XLogP of 1.29, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;4-[[3-[2-(methylamino)ethyl]-1H-indol-5-yl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 70195986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).