methyl 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-(4-chlorobenzoyl)indol-3-yl]acetate

C29H26ClN3O5 — CID 51038978

IUPACmethyl 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-(4-chlorobenzoyl)indol-3-yl]acetate
SMILESCOC(=O)Cc1cn(C(=O)c2ccc(Cl)cc2)c2ccc(OCCCN(C)c3nc4ccccc4o3)cc12
InChIInChI=1S/C29H26ClN3O5/c1-32(29-31-24-6-3-4-7-26(24)38-29)14-5-15-37-22-12-13-25-23(17-22)20(16-27(34)36-2)18-33(25)28(35)19-8-10-21(30)11-9-19/h3-4,6-13,17-18H,5,14-16H2,1-2H3
InChIKeyLGJQVBIBGQOLOW-UHFFFAOYSA-N
MW532.00 g/mol
LogP5.75
Rot. Bonds9

About methyl 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-(4-chlorobenzoyl)indol-3-yl]acetate

methyl 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-(4-chlorobenzoyl)indol-3-yl]acetate (PubChem CID 51038978) has the molecular formula C29H26ClN3O5 and a molecular weight of 532.00 g/mol. Its IUPAC name is methyl 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-(4-chlorobenzoyl)indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-(4-chlorobenzoyl)indol-3-yl]acetate
PubChem CID51038978
Molecular FormulaC29H26ClN3O5
Molecular Weight532.00 g/mol
Exact Mass531.16
IUPAC Namemethyl 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-(4-chlorobenzoyl)indol-3-yl]acetate
SMILESCOC(=O)Cc1cn(C(=O)c2ccc(Cl)cc2)c2ccc(OCCCN(C)c3nc4ccccc4o3)cc12
InChIInChI=1S/C29H26ClN3O5/c1-32(29-31-24-6-3-4-7-26(24)38-29)14-5-15-37-22-12-13-25-23(17-22)20(16-27(34)36-2)18-33(25)28(35)19-8-10-21(30)11-9-19/h3-4,6-13,17-18H,5,14-16H2,1-2H3
InChIKeyLGJQVBIBGQOLOW-UHFFFAOYSA-N
XLogP5.75
TPSA86.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.00
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-(4-chlorobenzoyl)indol-3-yl]acetate?
The IUPAC name of methyl 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-(4-chlorobenzoyl)indol-3-yl]acetate (CID 51038978) is methyl 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-(4-chlorobenzoyl)indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-(4-chlorobenzoyl)indol-3-yl]acetate?
The canonical SMILES for methyl 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-(4-chlorobenzoyl)indol-3-yl]acetate is COC(=O)Cc1cn(C(=O)c2ccc(Cl)cc2)c2ccc(OCCCN(C)c3nc4ccccc4o3)cc12.
What is the InChIKey of methyl 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-(4-chlorobenzoyl)indol-3-yl]acetate?
The InChIKey is LGJQVBIBGQOLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O5/c1-32(29-31-24-6-3-4-7-26(24)38-29)14-5-15-37-22-12-13-25-23(17-22)20(16-27(34)36-2)18-33(25)28(35)19-8-10-21(30)11-9-19/h3-4,6-13,17-18H,5,14-16H2,1-2H3.
What are the key properties of methyl 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-(4-chlorobenzoyl)indol-3-yl]acetate?
methyl 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-(4-chlorobenzoyl)indol-3-yl]acetate has a molecular weight of 532.00 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-(4-chlorobenzoyl)indol-3-yl]acetate is sourced from PubChem (CID 51038978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).