methyl 3-[[1-(1-acetyl-2,3-dihydroindol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

C23H23N3O5 — CID 53155700

IUPACmethyl 3-[[1-(1-acetyl-2,3-dihydroindol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)CCN4C(C)=O)C2)c1
InChIInChI=1S/C23H23N3O5/c1-14(27)25-9-8-15-11-19(6-7-20(15)25)26-13-17(12-21(26)28)22(29)24-18-5-3-4-16(10-18)23(30)31-2/h3-7,10-11,17H,8-9,12-13H2,1-2H3,(H,24,29)
InChIKeyIGBBDPSIRIMOJG-UHFFFAOYSA-N
MW421.45 g/mol
LogP2.37
Rot. Bonds4

About methyl 3-[[1-(1-acetyl-2,3-dihydroindol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

methyl 3-[[1-(1-acetyl-2,3-dihydroindol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (PubChem CID 53155700) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is methyl 3-[[1-(1-acetyl-2,3-dihydroindol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(1-acetyl-2,3-dihydroindol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
PubChem CID53155700
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Namemethyl 3-[[1-(1-acetyl-2,3-dihydroindol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)CCN4C(C)=O)C2)c1
InChIInChI=1S/C23H23N3O5/c1-14(27)25-9-8-15-11-19(6-7-20(15)25)26-13-17(12-21(26)28)22(29)24-18-5-3-4-16(10-18)23(30)31-2/h3-7,10-11,17H,8-9,12-13H2,1-2H3,(H,24,29)
InChIKeyIGBBDPSIRIMOJG-UHFFFAOYSA-N
XLogP2.37
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(1-acetyl-2,3-dihydroindol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[1-(1-acetyl-2,3-dihydroindol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (CID 53155700) is methyl 3-[[1-(1-acetyl-2,3-dihydroindol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[1-(1-acetyl-2,3-dihydroindol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[1-(1-acetyl-2,3-dihydroindol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)CCN4C(C)=O)C2)c1.
What is the InChIKey of methyl 3-[[1-(1-acetyl-2,3-dihydroindol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The InChIKey is IGBBDPSIRIMOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-14(27)25-9-8-15-11-19(6-7-20(15)25)26-13-17(12-21(26)28)22(29)24-18-5-3-4-16(10-18)23(30)31-2/h3-7,10-11,17H,8-9,12-13H2,1-2H3,(H,24,29).
What are the key properties of methyl 3-[[1-(1-acetyl-2,3-dihydroindol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
methyl 3-[[1-(1-acetyl-2,3-dihydroindol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate has a molecular weight of 421.45 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(1-acetyl-2,3-dihydroindol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 53155700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).