2-[4-[3,3-dimethyl-5-(4-methylphenyl)-2H-indol-1-yl]-2-methylphenoxy]acetic acid;methoxyethyne

C29H31NO4 — CID 143321707

IUPAC2-[4-[3,3-dimethyl-5-(4-methylphenyl)-2H-indol-1-yl]-2-methylphenoxy]acetic acid;methoxyethyne
SMILESC#COC.Cc1ccc(-c2ccc3c(c2)C(C)(C)CN3c2ccc(OCC(=O)O)c(C)c2)cc1
InChIInChI=1S/C26H27NO3.C3H4O/c1-17-5-7-19(8-6-17)20-9-11-23-22(14-20)26(3,4)16-27(23)21-10-12-24(18(2)13-21)30-15-25(28)29;1-3-4-2/h5-14H,15-16H2,1-4H3,(H,28,29);1H,2H3
InChIKeyMVXGQNCLCNXPGW-UHFFFAOYSA-N
MW457.57 g/mol
LogP6.09
Rot. Bonds5

About 2-[4-[3,3-dimethyl-5-(4-methylphenyl)-2H-indol-1-yl]-2-methylphenoxy]acetic acid;methoxyethyne

2-[4-[3,3-dimethyl-5-(4-methylphenyl)-2H-indol-1-yl]-2-methylphenoxy]acetic acid;methoxyethyne (PubChem CID 143321707) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-[4-[3,3-dimethyl-5-(4-methylphenyl)-2H-indol-1-yl]-2-methylphenoxy]acetic acid;methoxyethyne.

Molecular Properties

Compound Name2-[4-[3,3-dimethyl-5-(4-methylphenyl)-2H-indol-1-yl]-2-methylphenoxy]acetic acid;methoxyethyne
PubChem CID143321707
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name2-[4-[3,3-dimethyl-5-(4-methylphenyl)-2H-indol-1-yl]-2-methylphenoxy]acetic acid;methoxyethyne
SMILESC#COC.Cc1ccc(-c2ccc3c(c2)C(C)(C)CN3c2ccc(OCC(=O)O)c(C)c2)cc1
InChIInChI=1S/C26H27NO3.C3H4O/c1-17-5-7-19(8-6-17)20-9-11-23-22(14-20)26(3,4)16-27(23)21-10-12-24(18(2)13-21)30-15-25(28)29;1-3-4-2/h5-14H,15-16H2,1-4H3,(H,28,29);1H,2H3
InChIKeyMVXGQNCLCNXPGW-UHFFFAOYSA-N
XLogP6.09
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[3,3-dimethyl-5-(4-methylphenyl)-2H-indol-1-yl]-2-methylphenoxy]acetic acid;methoxyethyne with MolForge

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Related Compounds

2-[4-[[5-(2,4-dichlorophenyl)-3,3-dimethyl-2H-indol-1-yl]sulfonyl]-2-methylphenoxy]acetic acid
CID 58639189
[4-(4-methylphenyl)phenyl] 2-(2,4-dimethylphenoxy)acetate
CID 19179319
2-[4-[5-(4-chloro-2-methylphenyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonyl-2-methylphenoxy]acetic acid
CID 58639191
2-[2-methyl-4-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]phenoxy]acetic acid
CID 58639214
2-[2-methyl-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]acetic acid
CID 71056362
2-[4-[(E)-3-(4-bromophenyl)-3-(4-methylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 69006421
2-[2-methyl-4-[(1S)-1-[2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethyl]sulfanylphenoxy]acetic acid
CID 69469745
2-(2,4-dimethylphenoxy)-1-(4-methylphenyl)ethanone
CID 43411920
2-(2-methoxy-3,5-dimethylphenoxy)acetic acid
CID 84677573
1-ethoxy-2-methyl-4-(4-methylphenyl)benzene
CID 59737736
1-(4-methoxy-3-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 54964606
2-[2-methyl-4-[[5-(4-phenylphenyl)-4-(4-piperidin-1-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenoxy]acetic acid
CID 58956128

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,3-dimethyl-5-(4-methylphenyl)-2H-indol-1-yl]-2-methylphenoxy]acetic acid;methoxyethyne?
The IUPAC name of 2-[4-[3,3-dimethyl-5-(4-methylphenyl)-2H-indol-1-yl]-2-methylphenoxy]acetic acid;methoxyethyne (CID 143321707) is 2-[4-[3,3-dimethyl-5-(4-methylphenyl)-2H-indol-1-yl]-2-methylphenoxy]acetic acid;methoxyethyne.
What is the SMILES notation for 2-[4-[3,3-dimethyl-5-(4-methylphenyl)-2H-indol-1-yl]-2-methylphenoxy]acetic acid;methoxyethyne?
The canonical SMILES for 2-[4-[3,3-dimethyl-5-(4-methylphenyl)-2H-indol-1-yl]-2-methylphenoxy]acetic acid;methoxyethyne is C#COC.Cc1ccc(-c2ccc3c(c2)C(C)(C)CN3c2ccc(OCC(=O)O)c(C)c2)cc1.
What is the InChIKey of 2-[4-[3,3-dimethyl-5-(4-methylphenyl)-2H-indol-1-yl]-2-methylphenoxy]acetic acid;methoxyethyne?
The InChIKey is MVXGQNCLCNXPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3.C3H4O/c1-17-5-7-19(8-6-17)20-9-11-23-22(14-20)26(3,4)16-27(23)21-10-12-24(18(2)13-21)30-15-25(28)29;1-3-4-2/h5-14H,15-16H2,1-4H3,(H,28,29);1H,2H3.
What are the key properties of 2-[4-[3,3-dimethyl-5-(4-methylphenyl)-2H-indol-1-yl]-2-methylphenoxy]acetic acid;methoxyethyne?
2-[4-[3,3-dimethyl-5-(4-methylphenyl)-2H-indol-1-yl]-2-methylphenoxy]acetic acid;methoxyethyne has a molecular weight of 457.57 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,3-dimethyl-5-(4-methylphenyl)-2H-indol-1-yl]-2-methylphenoxy]acetic acid;methoxyethyne is sourced from PubChem (CID 143321707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).