methyl 2-[5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetate

C28H29NO5 — CID 51038992

IUPACmethyl 2-[5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c[nH]c2ccc(OCCCOc3cccc(OCc4ccc(C)cc4)c3)cc12
InChIInChI=1S/C28H29NO5/c1-20-7-9-21(10-8-20)19-34-24-6-3-5-23(16-24)32-13-4-14-33-25-11-12-27-26(17-25)22(18-29-27)15-28(30)31-2/h3,5-12,16-18,29H,4,13-15,19H2,1-2H3
InChIKeyCEWLVKQXXQADHJ-UHFFFAOYSA-N
MW459.54 g/mol
LogP5.62
Rot. Bonds11

About methyl 2-[5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetate

methyl 2-[5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetate (PubChem CID 51038992) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is methyl 2-[5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetate
PubChem CID51038992
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Namemethyl 2-[5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c[nH]c2ccc(OCCCOc3cccc(OCc4ccc(C)cc4)c3)cc12
InChIInChI=1S/C28H29NO5/c1-20-7-9-21(10-8-20)19-34-24-6-3-5-23(16-24)32-13-4-14-33-25-11-12-27-26(17-25)22(18-29-27)15-28(30)31-2/h3,5-12,16-18,29H,4,13-15,19H2,1-2H3
InChIKeyCEWLVKQXXQADHJ-UHFFFAOYSA-N
XLogP5.62
TPSA69.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-[3-(3-phenoxyphenoxy)propoxy]-1H-indol-3-yl]acetate
CID 142737100
2-[6-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetic acid
CID 122183544
2-(5-butoxy-1H-indol-3-yl)acetic acid;methyl 2-(5-butoxy-1H-indol-3-yl)acetate
CID 158449887
methyl 2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]prop-2-enoate
CID 15946338
ethyl 2-(5-phenylmethoxy-1H-indol-3-yl)acetate;nitromethane
CID 142512839
methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-methylindol-3-yl]acetate
CID 51039022
2-(5-phenylmethoxy-1H-indol-3-yl)acetohydrazide
CID 24801935
methyl 2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetate
CID 71187027
N-methyl-2-(5-phenylmethoxy-1H-indol-3-yl)ethanamine;oxalic acid
CID 25021298
N-methyl-4-(5-phenylmethoxy-1H-indol-3-yl)butanamide
CID 157150353
methyl 2-(6-methyl-1H-indol-3-yl)acetate
CID 58828790
methyl 2-[5-(3,4-dimethylphenyl)-1H-indol-3-yl]acetate
CID 166042268

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetate?
The IUPAC name of methyl 2-[5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetate (CID 51038992) is methyl 2-[5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetate?
The canonical SMILES for methyl 2-[5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetate is COC(=O)Cc1c[nH]c2ccc(OCCCOc3cccc(OCc4ccc(C)cc4)c3)cc12.
What is the InChIKey of methyl 2-[5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetate?
The InChIKey is CEWLVKQXXQADHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5/c1-20-7-9-21(10-8-20)19-34-24-6-3-5-23(16-24)32-13-4-14-33-25-11-12-27-26(17-25)22(18-29-27)15-28(30)31-2/h3,5-12,16-18,29H,4,13-15,19H2,1-2H3.
What are the key properties of methyl 2-[5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetate?
methyl 2-[5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetate has a molecular weight of 459.54 g/mol, XLogP of 5.62, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetate is sourced from PubChem (CID 51038992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).