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

C29H28FN3O4 — CID 142706814

IUPACmethyl 2-[5-[3-(1,3-benzoxazol-2-ylmethylamino)propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetate
SMILESCOC(=O)Cc1cn(Cc2ccc(F)cc2)c2ccc(OCCCNCc3nc4ccccc4o3)cc12
InChIInChI=1S/C29H28FN3O4/c1-35-29(34)15-21-19-33(18-20-7-9-22(30)10-8-20)26-12-11-23(16-24(21)26)36-14-4-13-31-17-28-32-25-5-2-3-6-27(25)37-28/h2-3,5-12,16,19,31H,4,13-15,17-18H2,1H3
InChIKeyBBKSFYLGCZOPHZ-UHFFFAOYSA-N
MW501.56 g/mol
LogP5.24
Rot. Bonds11

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

methyl 2-[5-[3-(1,3-benzoxazol-2-ylmethylamino)propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetate (PubChem CID 142706814) has the molecular formula C29H28FN3O4 and a molecular weight of 501.56 g/mol. Its IUPAC name is methyl 2-[5-[3-(1,3-benzoxazol-2-ylmethylamino)propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[3-(1,3-benzoxazol-2-ylmethylamino)propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetate
PubChem CID142706814
Molecular FormulaC29H28FN3O4
Molecular Weight501.56 g/mol
Exact Mass501.21
IUPAC Namemethyl 2-[5-[3-(1,3-benzoxazol-2-ylmethylamino)propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetate
SMILESCOC(=O)Cc1cn(Cc2ccc(F)cc2)c2ccc(OCCCNCc3nc4ccccc4o3)cc12
InChIInChI=1S/C29H28FN3O4/c1-35-29(34)15-21-19-33(18-20-7-9-22(30)10-8-20)26-12-11-23(16-24(21)26)36-14-4-13-31-17-28-32-25-5-2-3-6-27(25)37-28/h2-3,5-12,16,19,31H,4,13-15,17-18H2,1H3
InChIKeyBBKSFYLGCZOPHZ-UHFFFAOYSA-N
XLogP5.24
TPSA78.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[5-[3-(1,3-benzoxazol-2-ylmethylamino)propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetate with MolForge

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Related Compounds

2-[5-[3-(1,3-benzoxazol-2-ylmethylamino)propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid
CID 142706808
methyl 2-[5-[3-[1,3-benzoxazol-2-yl(methyl)amino]propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetate
CID 51038976
methyl 2-(1-benzyl-5-methoxyindol-3-yl)acetate
CID 10859841
2-[1-benzyl-5-[3-[3-[(4-fluorophenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid
CID 122183561
N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-3-methoxypropan-1-amine
CID 124788822
N-(1,3-benzoxazol-2-ylmethyl)-2-phenoxyethanamine
CID 68835192
2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-methylacetamide
CID 41109122
2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]acetaldehyde
CID 174442513
ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzylindol-5-yl]oxybutanoate
CID 10548672
methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-prop-2-enylindol-3-yl]acetate
CID 142737126
2-[1-benzyl-5-[3-(3-phenoxyphenoxy)propoxy]indol-3-yl]acetic acid
CID 122183553
2-[1-benzyl-5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid
CID 122183538

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[3-(1,3-benzoxazol-2-ylmethylamino)propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetate?
The IUPAC name of methyl 2-[5-[3-(1,3-benzoxazol-2-ylmethylamino)propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetate (CID 142706814) is methyl 2-[5-[3-(1,3-benzoxazol-2-ylmethylamino)propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-[3-(1,3-benzoxazol-2-ylmethylamino)propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetate?
The canonical SMILES for methyl 2-[5-[3-(1,3-benzoxazol-2-ylmethylamino)propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetate is COC(=O)Cc1cn(Cc2ccc(F)cc2)c2ccc(OCCCNCc3nc4ccccc4o3)cc12.
What is the InChIKey of methyl 2-[5-[3-(1,3-benzoxazol-2-ylmethylamino)propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetate?
The InChIKey is BBKSFYLGCZOPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O4/c1-35-29(34)15-21-19-33(18-20-7-9-22(30)10-8-20)26-12-11-23(16-24(21)26)36-14-4-13-31-17-28-32-25-5-2-3-6-27(25)37-28/h2-3,5-12,16,19,31H,4,13-15,17-18H2,1H3.
What are the key properties of methyl 2-[5-[3-(1,3-benzoxazol-2-ylmethylamino)propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetate?
methyl 2-[5-[3-(1,3-benzoxazol-2-ylmethylamino)propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetate has a molecular weight of 501.56 g/mol, XLogP of 5.24, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[3-(1,3-benzoxazol-2-ylmethylamino)propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetate is sourced from PubChem (CID 142706814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).