methyl 3-methoxy-4-[1-[5-[(2-oxo-1-propylpyrrolidin-3-yl)methyl]-1H-indol-3-yl]butyl]benzoate

C29H36N2O4 — CID 67869217

IUPACmethyl 3-methoxy-4-[1-[5-[(2-oxo-1-propylpyrrolidin-3-yl)methyl]-1H-indol-3-yl]butyl]benzoate
SMILESCCCC(c1ccc(C(=O)OC)cc1OC)c1c[nH]c2ccc(CC3CCN(CCC)C3=O)cc12
InChIInChI=1S/C29H36N2O4/c1-5-7-22(23-10-9-21(29(33)35-4)17-27(23)34-3)25-18-30-26-11-8-19(16-24(25)26)15-20-12-14-31(13-6-2)28(20)32/h8-11,16-18,20,22,30H,5-7,12-15H2,1-4H3
InChIKeyMKPVZIPOCGXJHT-UHFFFAOYSA-N
MW476.62 g/mol
LogP5.70
Rot. Bonds10

About methyl 3-methoxy-4-[1-[5-[(2-oxo-1-propylpyrrolidin-3-yl)methyl]-1H-indol-3-yl]butyl]benzoate

methyl 3-methoxy-4-[1-[5-[(2-oxo-1-propylpyrrolidin-3-yl)methyl]-1H-indol-3-yl]butyl]benzoate (PubChem CID 67869217) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is methyl 3-methoxy-4-[1-[5-[(2-oxo-1-propylpyrrolidin-3-yl)methyl]-1H-indol-3-yl]butyl]benzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-4-[1-[5-[(2-oxo-1-propylpyrrolidin-3-yl)methyl]-1H-indol-3-yl]butyl]benzoate
PubChem CID67869217
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Namemethyl 3-methoxy-4-[1-[5-[(2-oxo-1-propylpyrrolidin-3-yl)methyl]-1H-indol-3-yl]butyl]benzoate
SMILESCCCC(c1ccc(C(=O)OC)cc1OC)c1c[nH]c2ccc(CC3CCN(CCC)C3=O)cc12
InChIInChI=1S/C29H36N2O4/c1-5-7-22(23-10-9-21(29(33)35-4)17-27(23)34-3)25-18-30-26-11-8-19(16-24(25)26)15-20-12-14-31(13-6-2)28(20)32/h8-11,16-18,20,22,30H,5-7,12-15H2,1-4H3
InChIKeyMKPVZIPOCGXJHT-UHFFFAOYSA-N
XLogP5.70
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-4-[1-[5-[(2-oxo-1-propylpyrrolidin-3-yl)methyl]-1H-indol-3-yl]butyl]benzoate?
The IUPAC name of methyl 3-methoxy-4-[1-[5-[(2-oxo-1-propylpyrrolidin-3-yl)methyl]-1H-indol-3-yl]butyl]benzoate (CID 67869217) is methyl 3-methoxy-4-[1-[5-[(2-oxo-1-propylpyrrolidin-3-yl)methyl]-1H-indol-3-yl]butyl]benzoate.
What is the SMILES notation for methyl 3-methoxy-4-[1-[5-[(2-oxo-1-propylpyrrolidin-3-yl)methyl]-1H-indol-3-yl]butyl]benzoate?
The canonical SMILES for methyl 3-methoxy-4-[1-[5-[(2-oxo-1-propylpyrrolidin-3-yl)methyl]-1H-indol-3-yl]butyl]benzoate is CCCC(c1ccc(C(=O)OC)cc1OC)c1c[nH]c2ccc(CC3CCN(CCC)C3=O)cc12.
What is the InChIKey of methyl 3-methoxy-4-[1-[5-[(2-oxo-1-propylpyrrolidin-3-yl)methyl]-1H-indol-3-yl]butyl]benzoate?
The InChIKey is MKPVZIPOCGXJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-5-7-22(23-10-9-21(29(33)35-4)17-27(23)34-3)25-18-30-26-11-8-19(16-24(25)26)15-20-12-14-31(13-6-2)28(20)32/h8-11,16-18,20,22,30H,5-7,12-15H2,1-4H3.
What are the key properties of methyl 3-methoxy-4-[1-[5-[(2-oxo-1-propylpyrrolidin-3-yl)methyl]-1H-indol-3-yl]butyl]benzoate?
methyl 3-methoxy-4-[1-[5-[(2-oxo-1-propylpyrrolidin-3-yl)methyl]-1H-indol-3-yl]butyl]benzoate has a molecular weight of 476.62 g/mol, XLogP of 5.70, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-4-[1-[5-[(2-oxo-1-propylpyrrolidin-3-yl)methyl]-1H-indol-3-yl]butyl]benzoate is sourced from PubChem (CID 67869217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).