methyl 1-[2-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-2-oxoethyl]indole-3-carboxylate

C23H21N3O5 — CID 30804609

IUPACmethyl 1-[2-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-2-oxoethyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CC(=O)Nc2ccc(CN3C(=O)CCC3=O)cc2)c2ccccc12
InChIInChI=1S/C23H21N3O5/c1-31-23(30)18-13-25(19-5-3-2-4-17(18)19)14-20(27)24-16-8-6-15(7-9-16)12-26-21(28)10-11-22(26)29/h2-9,13H,10-12,14H2,1H3,(H,24,27)
InChIKeyMBRNCMJMOUXEEE-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.72
Rot. Bonds6

About methyl 1-[2-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-2-oxoethyl]indole-3-carboxylate

methyl 1-[2-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-2-oxoethyl]indole-3-carboxylate (PubChem CID 30804609) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is methyl 1-[2-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-2-oxoethyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-2-oxoethyl]indole-3-carboxylate
PubChem CID30804609
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Namemethyl 1-[2-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-2-oxoethyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CC(=O)Nc2ccc(CN3C(=O)CCC3=O)cc2)c2ccccc12
InChIInChI=1S/C23H21N3O5/c1-31-23(30)18-13-25(19-5-3-2-4-17(18)19)14-20(27)24-16-8-6-15(7-9-16)12-26-21(28)10-11-22(26)29/h2-9,13H,10-12,14H2,1H3,(H,24,27)
InChIKeyMBRNCMJMOUXEEE-UHFFFAOYSA-N
XLogP2.72
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 1-[2-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-2-oxoethyl]indole-3-carboxylate with MolForge

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Related Compounds

methyl 1-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]indole-3-carboxylate
CID 46553530
methyl 1-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]indole-3-carboxylate
CID 30886669
methyl 1-[2-oxo-2-[3-[(2-oxopyrrolidin-1-yl)methyl]anilino]ethyl]indole-3-carboxylate
CID 30875257
methyl 1-[2-[4-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]indole-3-carboxylate
CID 46553810
methyl 1-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]indole-3-carboxylate
CID 31020646
2-(3-acetylindol-1-yl)-N-(4-methoxyphenyl)acetamide
CID 1088565
2-(3-methoxycarbonylindol-1-yl)acetic acid
CID 4962452
methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate
CID 973154
methyl 1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]indole-3-carboxylate
CID 34232696
2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-N-(4-ethylphenyl)acetamide
CID 30292020
methyl 1-[2-oxo-2-[2-(pyrrolidine-1-carbonyl)anilino]ethyl]indole-3-carboxylate
CID 46419706
methyl 1-[2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-2-oxoethyl]indole-3-carboxylate
CID 34038418

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-2-oxoethyl]indole-3-carboxylate?
The IUPAC name of methyl 1-[2-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-2-oxoethyl]indole-3-carboxylate (CID 30804609) is methyl 1-[2-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-2-oxoethyl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-2-oxoethyl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[2-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-2-oxoethyl]indole-3-carboxylate is COC(=O)c1cn(CC(=O)Nc2ccc(CN3C(=O)CCC3=O)cc2)c2ccccc12.
What is the InChIKey of methyl 1-[2-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-2-oxoethyl]indole-3-carboxylate?
The InChIKey is MBRNCMJMOUXEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-31-23(30)18-13-25(19-5-3-2-4-17(18)19)14-20(27)24-16-8-6-15(7-9-16)12-26-21(28)10-11-22(26)29/h2-9,13H,10-12,14H2,1H3,(H,24,27).
What are the key properties of methyl 1-[2-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-2-oxoethyl]indole-3-carboxylate?
methyl 1-[2-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-2-oxoethyl]indole-3-carboxylate has a molecular weight of 419.44 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-2-oxoethyl]indole-3-carboxylate is sourced from PubChem (CID 30804609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).