methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-methylindol-3-yl]acetate

C28H28ClNO5 — CID 51039022

IUPACmethyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-methylindol-3-yl]acetate
SMILESCOC(=O)Cc1cn(C)c2ccc(OCCCOc3cccc(OCc4ccc(Cl)cc4)c3)cc12
InChIInChI=1S/C28H28ClNO5/c1-30-18-21(15-28(31)32-2)26-17-25(11-12-27(26)30)34-14-4-13-33-23-5-3-6-24(16-23)35-19-20-7-9-22(29)10-8-20/h3,5-12,16-18H,4,13-15,19H2,1-2H3
InChIKeyGIQZADIAXYQXRA-UHFFFAOYSA-N
MW493.99 g/mol
LogP5.97
Rot. Bonds11

About methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-methylindol-3-yl]acetate

methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-methylindol-3-yl]acetate (PubChem CID 51039022) has the molecular formula C28H28ClNO5 and a molecular weight of 493.99 g/mol. Its IUPAC name is methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-methylindol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-methylindol-3-yl]acetate
PubChem CID51039022
Molecular FormulaC28H28ClNO5
Molecular Weight493.99 g/mol
Exact Mass493.17
IUPAC Namemethyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-methylindol-3-yl]acetate
SMILESCOC(=O)Cc1cn(C)c2ccc(OCCCOc3cccc(OCc4ccc(Cl)cc4)c3)cc12
InChIInChI=1S/C28H28ClNO5/c1-30-18-21(15-28(31)32-2)26-17-25(11-12-27(26)30)34-14-4-13-33-23-5-3-6-24(16-23)35-19-20-7-9-22(29)10-8-20/h3,5-12,16-18H,4,13-15,19H2,1-2H3
InChIKeyGIQZADIAXYQXRA-UHFFFAOYSA-N
XLogP5.97
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.99
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[(4-methylphenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid
CID 122183538
2-[1-benzyl-5-[3-[3-[(4-fluorophenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid
CID 122183561
methyl 4-[3-[(2,4-dichlorophenyl)methoxy]phenoxy]butanoate
CID 123685242
N-[2-(1-methyl-5-phenylmethoxyindol-3-yl)ethyl]propanamide
CID 84580371
methyl 2-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]-6-methylbenzoate
CID 22241525
N-(3-butoxyphenyl)-2-(4-chlorophenyl)acetamide
CID 17095062
2-[1-benzyl-5-[3-(3-phenoxyphenoxy)propoxy]indol-3-yl]acetic acid
CID 122183553
1-(5-ethoxy-1-methylindol-3-yl)propan-2-one
CID 82495412
methyl 2-[1-(2-aminoethyl)-5-methoxyindol-3-yl]acetate
CID 83948380
methyl 2-(1-benzyl-5-methoxyindol-3-yl)acetate
CID 10859841
methyl 2-[4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenoxy]acetate
CID 91201800

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-methylindol-3-yl]acetate?
The IUPAC name of methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-methylindol-3-yl]acetate (CID 51039022) is methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-methylindol-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-methylindol-3-yl]acetate?
The canonical SMILES for methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-methylindol-3-yl]acetate is COC(=O)Cc1cn(C)c2ccc(OCCCOc3cccc(OCc4ccc(Cl)cc4)c3)cc12.
What is the InChIKey of methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-methylindol-3-yl]acetate?
The InChIKey is GIQZADIAXYQXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClNO5/c1-30-18-21(15-28(31)32-2)26-17-25(11-12-27(26)30)34-14-4-13-33-23-5-3-6-24(16-23)35-19-20-7-9-22(29)10-8-20/h3,5-12,16-18H,4,13-15,19H2,1-2H3.
What are the key properties of methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-methylindol-3-yl]acetate?
methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-methylindol-3-yl]acetate has a molecular weight of 493.99 g/mol, XLogP of 5.97, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-methylindol-3-yl]acetate is sourced from PubChem (CID 51039022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).