3-methoxy-4-[[5-[1-(2-oxopiperidin-3-yl)ethyl]-1-propylindol-3-yl]methyl]benzoic acid

C27H32N2O4 — CID 67869249

IUPAC3-methoxy-4-[[5-[1-(2-oxopiperidin-3-yl)ethyl]-1-propylindol-3-yl]methyl]benzoic acid
SMILESCCCn1cc(Cc2ccc(C(=O)O)cc2OC)c2cc(C(C)C3CCCNC3=O)ccc21
InChIInChI=1S/C27H32N2O4/c1-4-12-29-16-21(13-19-7-8-20(27(31)32)15-25(19)33-3)23-14-18(9-10-24(23)29)17(2)22-6-5-11-28-26(22)30/h7-10,14-17,22H,4-6,11-13H2,1-3H3,(H,28,30)(H,31,32)
InChIKeyVRJOASTWYSRTAG-UHFFFAOYSA-N
MW448.56 g/mol
LogP4.98
Rot. Bonds8

About 3-methoxy-4-[[5-[1-(2-oxopiperidin-3-yl)ethyl]-1-propylindol-3-yl]methyl]benzoic acid

3-methoxy-4-[[5-[1-(2-oxopiperidin-3-yl)ethyl]-1-propylindol-3-yl]methyl]benzoic acid (PubChem CID 67869249) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 3-methoxy-4-[[5-[1-(2-oxopiperidin-3-yl)ethyl]-1-propylindol-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[5-[1-(2-oxopiperidin-3-yl)ethyl]-1-propylindol-3-yl]methyl]benzoic acid
PubChem CID67869249
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name3-methoxy-4-[[5-[1-(2-oxopiperidin-3-yl)ethyl]-1-propylindol-3-yl]methyl]benzoic acid
SMILESCCCn1cc(Cc2ccc(C(=O)O)cc2OC)c2cc(C(C)C3CCCNC3=O)ccc21
InChIInChI=1S/C27H32N2O4/c1-4-12-29-16-21(13-19-7-8-20(27(31)32)15-25(19)33-3)23-14-18(9-10-24(23)29)17(2)22-6-5-11-28-26(22)30/h7-10,14-17,22H,4-6,11-13H2,1-3H3,(H,28,30)(H,31,32)
InChIKeyVRJOASTWYSRTAG-UHFFFAOYSA-N
XLogP4.98
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[5-[1-(2-oxopiperidin-3-yl)ethyl]-1-propylindol-3-yl]methyl]benzoic acid?
The IUPAC name of 3-methoxy-4-[[5-[1-(2-oxopiperidin-3-yl)ethyl]-1-propylindol-3-yl]methyl]benzoic acid (CID 67869249) is 3-methoxy-4-[[5-[1-(2-oxopiperidin-3-yl)ethyl]-1-propylindol-3-yl]methyl]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[[5-[1-(2-oxopiperidin-3-yl)ethyl]-1-propylindol-3-yl]methyl]benzoic acid?
The canonical SMILES for 3-methoxy-4-[[5-[1-(2-oxopiperidin-3-yl)ethyl]-1-propylindol-3-yl]methyl]benzoic acid is CCCn1cc(Cc2ccc(C(=O)O)cc2OC)c2cc(C(C)C3CCCNC3=O)ccc21.
What is the InChIKey of 3-methoxy-4-[[5-[1-(2-oxopiperidin-3-yl)ethyl]-1-propylindol-3-yl]methyl]benzoic acid?
The InChIKey is VRJOASTWYSRTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-4-12-29-16-21(13-19-7-8-20(27(31)32)15-25(19)33-3)23-14-18(9-10-24(23)29)17(2)22-6-5-11-28-26(22)30/h7-10,14-17,22H,4-6,11-13H2,1-3H3,(H,28,30)(H,31,32).
What are the key properties of 3-methoxy-4-[[5-[1-(2-oxopiperidin-3-yl)ethyl]-1-propylindol-3-yl]methyl]benzoic acid?
3-methoxy-4-[[5-[1-(2-oxopiperidin-3-yl)ethyl]-1-propylindol-3-yl]methyl]benzoic acid has a molecular weight of 448.56 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[5-[1-(2-oxopiperidin-3-yl)ethyl]-1-propylindol-3-yl]methyl]benzoic acid is sourced from PubChem (CID 67869249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).