2-[[4-(2-indol-1-ylethoxy)phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid

C29H30N2O6 — CID 11752418

IUPAC2-[[4-(2-indol-1-ylethoxy)phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid
SMILESCCC(C(=O)O)N(Cc1ccc(OCCn2ccc3ccccc32)cc1)C(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C29H30N2O6/c1-3-26(28(32)33)31(29(34)37-25-14-12-23(35-2)13-15-25)20-21-8-10-24(11-9-21)36-19-18-30-17-16-22-6-4-5-7-27(22)30/h4-17,26H,3,18-20H2,1-2H3,(H,32,33)
InChIKeyHSMLICHVHBRHQM-UHFFFAOYSA-N
MW502.57 g/mol
LogP5.59
Rot. Bonds11

About 2-[[4-(2-indol-1-ylethoxy)phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid

2-[[4-(2-indol-1-ylethoxy)phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid (PubChem CID 11752418) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is 2-[[4-(2-indol-1-ylethoxy)phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid.

Molecular Properties

Compound Name2-[[4-(2-indol-1-ylethoxy)phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid
PubChem CID11752418
Molecular FormulaC29H30N2O6
Molecular Weight502.57 g/mol
Exact Mass502.21
IUPAC Name2-[[4-(2-indol-1-ylethoxy)phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid
SMILESCCC(C(=O)O)N(Cc1ccc(OCCn2ccc3ccccc32)cc1)C(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C29H30N2O6/c1-3-26(28(32)33)31(29(34)37-25-14-12-23(35-2)13-15-25)20-21-8-10-24(11-9-21)36-19-18-30-17-16-22-6-4-5-7-27(22)30/h4-17,26H,3,18-20H2,1-2H3,(H,32,33)
InChIKeyHSMLICHVHBRHQM-UHFFFAOYSA-N
XLogP5.59
TPSA90.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(2-indol-1-ylethoxy)phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid with MolForge

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Related Compounds

2-[(4-hydroxyphenyl)methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid
CID 69435554
2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid
CID 11353437
(2S)-3-[4-(2-indol-1-ylethoxy)phenyl]-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
CID 25111028
(2S)-2-ethoxy-3-[4-(2-indol-1-ylethoxy)phenyl]propan-1-ol
CID 10427312
2-indol-1-yl-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 110702432
2-(4-ethoxyphenyl)-N-(2-indol-1-ylethyl)acetamide
CID 5244033
ethyl 2-[[4-(2-carbazol-9-ylethoxy)phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetate
CID 140519929
3-(2-indol-1-ylethoxy)benzoic acid
CID 43532512
1-[2-[2-(4-butan-2-ylphenoxy)ethoxy]ethyl]indole
CID 71073417
2-[(4-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]propanoic acid
CID 22087631
3-methoxy-2-[(4-methoxyphenyl)methyl-methylamino]propanoic acid
CID 103224591
3-indol-1-yl-N-[1-(4-methoxyphenyl)propyl]propanamide
CID 18115503

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-indol-1-ylethoxy)phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid?
The IUPAC name of 2-[[4-(2-indol-1-ylethoxy)phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid (CID 11752418) is 2-[[4-(2-indol-1-ylethoxy)phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid.
What is the SMILES notation for 2-[[4-(2-indol-1-ylethoxy)phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid?
The canonical SMILES for 2-[[4-(2-indol-1-ylethoxy)phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid is CCC(C(=O)O)N(Cc1ccc(OCCn2ccc3ccccc32)cc1)C(=O)Oc1ccc(OC)cc1.
What is the InChIKey of 2-[[4-(2-indol-1-ylethoxy)phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid?
The InChIKey is HSMLICHVHBRHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O6/c1-3-26(28(32)33)31(29(34)37-25-14-12-23(35-2)13-15-25)20-21-8-10-24(11-9-21)36-19-18-30-17-16-22-6-4-5-7-27(22)30/h4-17,26H,3,18-20H2,1-2H3,(H,32,33).
What are the key properties of 2-[[4-(2-indol-1-ylethoxy)phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid?
2-[[4-(2-indol-1-ylethoxy)phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid has a molecular weight of 502.57 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-indol-1-ylethoxy)phenyl]methyl-(4-methoxyphenoxy)carbonylamino]butanoic acid is sourced from PubChem (CID 11752418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).