[4-(N-methylanilino)-2,4-dioxobutyl] 1H-indole-3-carboxylate

C20H18N2O4 — CID 146186343

IUPAC[4-(N-methylanilino)-2,4-dioxobutyl] 1H-indole-3-carboxylate
SMILESCN(C(=O)CC(=O)COC(=O)c1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C20H18N2O4/c1-22(14-7-3-2-4-8-14)19(24)11-15(23)13-26-20(25)17-12-21-18-10-6-5-9-16(17)18/h2-10,12,21H,11,13H2,1H3
InChIKeyCWGHRUGQMXZJFH-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.95
Rot. Bonds6

About [4-(N-methylanilino)-2,4-dioxobutyl] 1H-indole-3-carboxylate

[4-(N-methylanilino)-2,4-dioxobutyl] 1H-indole-3-carboxylate (PubChem CID 146186343) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is [4-(N-methylanilino)-2,4-dioxobutyl] 1H-indole-3-carboxylate.

Molecular Properties

Compound Name[4-(N-methylanilino)-2,4-dioxobutyl] 1H-indole-3-carboxylate
PubChem CID146186343
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name[4-(N-methylanilino)-2,4-dioxobutyl] 1H-indole-3-carboxylate
SMILESCN(C(=O)CC(=O)COC(=O)c1c[nH]c2ccccc12)c1ccccc1
InChIInChI=1S/C20H18N2O4/c1-22(14-7-3-2-4-8-14)19(24)11-15(23)13-26-20(25)17-12-21-18-10-6-5-9-16(17)18/h2-10,12,21H,11,13H2,1H3
InChIKeyCWGHRUGQMXZJFH-UHFFFAOYSA-N
XLogP2.95
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [4-(N-methylanilino)-2,4-dioxobutyl] 1H-indole-3-carboxylate with MolForge

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Related Compounds

ethyl 1H-indole-3-carboxylate;hydrate;hydrochloride
CID 141063038
[2-oxo-2-(2-phenylethylamino)ethyl] 1H-indole-3-carboxylate
CID 7492818
[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl] 1H-indole-3-carboxylate
CID 7888926
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7889038
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 1H-indole-3-carboxylate
CID 7492820
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7888882
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7492809
[2-(1H-indol-3-yl)-2-oxoethyl] 2,6-difluorobenzoate
CID 2689663
[2-(1H-indol-3-yl)-2-oxoethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 17476685
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7492901
[2-(1H-indol-3-yl)-2-oxoethyl] 2-iodobenzoate
CID 2689629

Frequently Asked Questions

What is the IUPAC name of [4-(N-methylanilino)-2,4-dioxobutyl] 1H-indole-3-carboxylate?
The IUPAC name of [4-(N-methylanilino)-2,4-dioxobutyl] 1H-indole-3-carboxylate (CID 146186343) is [4-(N-methylanilino)-2,4-dioxobutyl] 1H-indole-3-carboxylate.
What is the SMILES notation for [4-(N-methylanilino)-2,4-dioxobutyl] 1H-indole-3-carboxylate?
The canonical SMILES for [4-(N-methylanilino)-2,4-dioxobutyl] 1H-indole-3-carboxylate is CN(C(=O)CC(=O)COC(=O)c1c[nH]c2ccccc12)c1ccccc1.
What is the InChIKey of [4-(N-methylanilino)-2,4-dioxobutyl] 1H-indole-3-carboxylate?
The InChIKey is CWGHRUGQMXZJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-22(14-7-3-2-4-8-14)19(24)11-15(23)13-26-20(25)17-12-21-18-10-6-5-9-16(17)18/h2-10,12,21H,11,13H2,1H3.
What are the key properties of [4-(N-methylanilino)-2,4-dioxobutyl] 1H-indole-3-carboxylate?
[4-(N-methylanilino)-2,4-dioxobutyl] 1H-indole-3-carboxylate has a molecular weight of 350.37 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-methylanilino)-2,4-dioxobutyl] 1H-indole-3-carboxylate is sourced from PubChem (CID 146186343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).