methyl 5-amino-4-[7-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C30H31N3O5 — CID 67334494

IUPACmethyl 5-amino-4-[7-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCOC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CN4CCc5ccccc54)cc3)cccc2C1=O
InChIInChI=1S/C30H31N3O5/c1-37-28(34)14-13-26(29(31)35)33-18-24-23(30(33)36)6-4-8-27(24)38-19-21-11-9-20(10-12-21)17-32-16-15-22-5-2-3-7-25(22)32/h2-12,26H,13-19H2,1H3,(H2,31,35)
InChIKeyLKSNZWVSZUECDW-UHFFFAOYSA-N
MW513.59 g/mol
LogP3.59
Rot. Bonds10

About methyl 5-amino-4-[7-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

methyl 5-amino-4-[7-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 67334494) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is methyl 5-amino-4-[7-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-amino-4-[7-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
PubChem CID67334494
Molecular FormulaC30H31N3O5
Molecular Weight513.59 g/mol
Exact Mass513.23
IUPAC Namemethyl 5-amino-4-[7-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
SMILESCOC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CN4CCc5ccccc54)cc3)cccc2C1=O
InChIInChI=1S/C30H31N3O5/c1-37-28(34)14-13-26(29(31)35)33-18-24-23(30(33)36)6-4-8-27(24)38-19-21-11-9-20(10-12-21)17-32-16-15-22-5-2-3-7-25(22)32/h2-12,26H,13-19H2,1H3,(H2,31,35)
InChIKeyLKSNZWVSZUECDW-UHFFFAOYSA-N
XLogP3.59
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-[7-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The IUPAC name of methyl 5-amino-4-[7-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 67334494) is methyl 5-amino-4-[7-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-amino-4-[7-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The canonical SMILES for methyl 5-amino-4-[7-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is COC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CN4CCc5ccccc54)cc3)cccc2C1=O.
What is the InChIKey of methyl 5-amino-4-[7-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
The InChIKey is LKSNZWVSZUECDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5/c1-37-28(34)14-13-26(29(31)35)33-18-24-23(30(33)36)6-4-8-27(24)38-19-21-11-9-20(10-12-21)17-32-16-15-22-5-2-3-7-25(22)32/h2-12,26H,13-19H2,1H3,(H2,31,35).
What are the key properties of methyl 5-amino-4-[7-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?
methyl 5-amino-4-[7-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 513.59 g/mol, XLogP of 3.59, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-4-[7-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 67334494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).