[1-[(4-methylphenyl)methyl]-5-phenylmethoxyindol-2-yl] propanoate

C26H25NO3 — CID 174491603

IUPAC[1-[(4-methylphenyl)methyl]-5-phenylmethoxyindol-2-yl] propanoate
SMILESCCC(=O)Oc1cc2cc(OCc3ccccc3)ccc2n1Cc1ccc(C)cc1
InChIInChI=1S/C26H25NO3/c1-3-26(28)30-25-16-22-15-23(29-18-21-7-5-4-6-8-21)13-14-24(22)27(25)17-20-11-9-19(2)10-12-20/h4-16H,3,17-18H2,1-2H3
InChIKeyAHIISRLYSTUMHT-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.89
Rot. Bonds7

About [1-[(4-methylphenyl)methyl]-5-phenylmethoxyindol-2-yl] propanoate

[1-[(4-methylphenyl)methyl]-5-phenylmethoxyindol-2-yl] propanoate (PubChem CID 174491603) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is [1-[(4-methylphenyl)methyl]-5-phenylmethoxyindol-2-yl] propanoate.

Molecular Properties

Compound Name[1-[(4-methylphenyl)methyl]-5-phenylmethoxyindol-2-yl] propanoate
PubChem CID174491603
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name[1-[(4-methylphenyl)methyl]-5-phenylmethoxyindol-2-yl] propanoate
SMILESCCC(=O)Oc1cc2cc(OCc3ccccc3)ccc2n1Cc1ccc(C)cc1
InChIInChI=1S/C26H25NO3/c1-3-26(28)30-25-16-22-15-23(29-18-21-7-5-4-6-8-21)13-14-24(22)27(25)17-20-11-9-19(2)10-12-20/h4-16H,3,17-18H2,1-2H3
InChIKeyAHIISRLYSTUMHT-UHFFFAOYSA-N
XLogP5.89
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[(4-methylphenyl)methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
CID 141445340
3-[1-(naphthalen-2-ylmethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoic acid
CID 70032868
2-methyl-7-phenylmethoxynaphthalene
CID 90146760
2-[(1-benzyl-5-phenylmethoxyindol-2-yl)methylideneamino]oxyacetic acid
CID 91403560
2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid
CID 19935726
6-methylnaphthalen-2-ol;2-methyl-6-phenylmethoxynaphthalene
CID 158113747
2-methyl-1-(naphthalen-2-ylmethyl)-5-phenylmethoxyindole-3-carboxylic acid
CID 18373351
2-(4-chlorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]-5-phenylmethoxyindole
CID 134335662
ethyl (E)-3-[1-(2-hydroxyethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoate
CID 66853707
(3-hydroxy-5-phenylmethoxyphenyl) propanoate
CID 174707426
3-[4-[[4-[(5-methoxy-2-methylindol-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
CID 23159997
N-ethyl-2-[4-[[2-(4-methoxyphenyl)-3-methyl-5-phenylmethoxyindol-1-yl]methyl]phenyl]acetamide
CID 139336695

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methylphenyl)methyl]-5-phenylmethoxyindol-2-yl] propanoate?
The IUPAC name of [1-[(4-methylphenyl)methyl]-5-phenylmethoxyindol-2-yl] propanoate (CID 174491603) is [1-[(4-methylphenyl)methyl]-5-phenylmethoxyindol-2-yl] propanoate.
What is the SMILES notation for [1-[(4-methylphenyl)methyl]-5-phenylmethoxyindol-2-yl] propanoate?
The canonical SMILES for [1-[(4-methylphenyl)methyl]-5-phenylmethoxyindol-2-yl] propanoate is CCC(=O)Oc1cc2cc(OCc3ccccc3)ccc2n1Cc1ccc(C)cc1.
What is the InChIKey of [1-[(4-methylphenyl)methyl]-5-phenylmethoxyindol-2-yl] propanoate?
The InChIKey is AHIISRLYSTUMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3/c1-3-26(28)30-25-16-22-15-23(29-18-21-7-5-4-6-8-21)13-14-24(22)27(25)17-20-11-9-19(2)10-12-20/h4-16H,3,17-18H2,1-2H3.
What are the key properties of [1-[(4-methylphenyl)methyl]-5-phenylmethoxyindol-2-yl] propanoate?
[1-[(4-methylphenyl)methyl]-5-phenylmethoxyindol-2-yl] propanoate has a molecular weight of 399.49 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methylphenyl)methyl]-5-phenylmethoxyindol-2-yl] propanoate is sourced from PubChem (CID 174491603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).