2-[2-methyl-1-[(4-phenylmethoxy-3-propan-2-ylphenyl)methyl]indol-4-yl]oxyacetic acid

C28H29NO4 — CID 68910046

IUPAC2-[2-methyl-1-[(4-phenylmethoxy-3-propan-2-ylphenyl)methyl]indol-4-yl]oxyacetic acid
SMILESCc1cc2c(OCC(=O)O)cccc2n1Cc1ccc(OCc2ccccc2)c(C(C)C)c1
InChIInChI=1S/C28H29NO4/c1-19(2)23-15-22(12-13-27(23)32-17-21-8-5-4-6-9-21)16-29-20(3)14-24-25(29)10-7-11-26(24)33-18-28(30)31/h4-15,19H,16-18H2,1-3H3,(H,30,31)
InChIKeyFRDPKUBLNWYRDN-UHFFFAOYSA-N
MW443.54 g/mol
LogP6.16
Rot. Bonds9

About 2-[2-methyl-1-[(4-phenylmethoxy-3-propan-2-ylphenyl)methyl]indol-4-yl]oxyacetic acid

2-[2-methyl-1-[(4-phenylmethoxy-3-propan-2-ylphenyl)methyl]indol-4-yl]oxyacetic acid (PubChem CID 68910046) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is 2-[2-methyl-1-[(4-phenylmethoxy-3-propan-2-ylphenyl)methyl]indol-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-methyl-1-[(4-phenylmethoxy-3-propan-2-ylphenyl)methyl]indol-4-yl]oxyacetic acid
PubChem CID68910046
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name2-[2-methyl-1-[(4-phenylmethoxy-3-propan-2-ylphenyl)methyl]indol-4-yl]oxyacetic acid
SMILESCc1cc2c(OCC(=O)O)cccc2n1Cc1ccc(OCc2ccccc2)c(C(C)C)c1
InChIInChI=1S/C28H29NO4/c1-19(2)23-15-22(12-13-27(23)32-17-21-8-5-4-6-9-21)16-29-20(3)14-24-25(29)10-7-11-26(24)33-18-28(30)31/h4-15,19H,16-18H2,1-3H3,(H,30,31)
InChIKeyFRDPKUBLNWYRDN-UHFFFAOYSA-N
XLogP6.16
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-2-methyl-4-phenylmethoxyindole
CID 143459562
benzyl (2R)-2-(1-benzyl-2-methylindol-4-yl)oxypropanoate
CID 10573011
methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-4-methylpentanoate
CID 59170301
1-benzyl-4-(diethoxyphosphorylmethoxy)-2-methylindole
CID 58896000
2-(9-benzyl-5-methylcarbazol-4-yl)oxyacetic acid
CID 143459807
2-(1-benzyl-2-methylindol-4-yl)oxy-2-fluorobutanoic acid
CID 158658145
ethyl 2-[[2-methyl-1-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]indol-4-yl]amino]acetate
CID 57486751
4-ethoxy-1-[(4-methylphenyl)methyl]indole-2-carboxylic acid
CID 42804741
2-[(1-benzyl-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl)oxy]acetic acid
CID 22268689
1-benzyl-N-hexyl-4-phenylmethoxyindole-2-carboxamide
CID 42804017
(4-phenylmethoxy-3-propan-2-ylphenyl) acetate
CID 19030080
N-cyclopropyl-1-(2-methylpropyl)-4-phenylmethoxyindole-2-carboxamide
CID 42807240

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-[(4-phenylmethoxy-3-propan-2-ylphenyl)methyl]indol-4-yl]oxyacetic acid?
The IUPAC name of 2-[2-methyl-1-[(4-phenylmethoxy-3-propan-2-ylphenyl)methyl]indol-4-yl]oxyacetic acid (CID 68910046) is 2-[2-methyl-1-[(4-phenylmethoxy-3-propan-2-ylphenyl)methyl]indol-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[2-methyl-1-[(4-phenylmethoxy-3-propan-2-ylphenyl)methyl]indol-4-yl]oxyacetic acid?
The canonical SMILES for 2-[2-methyl-1-[(4-phenylmethoxy-3-propan-2-ylphenyl)methyl]indol-4-yl]oxyacetic acid is Cc1cc2c(OCC(=O)O)cccc2n1Cc1ccc(OCc2ccccc2)c(C(C)C)c1.
What is the InChIKey of 2-[2-methyl-1-[(4-phenylmethoxy-3-propan-2-ylphenyl)methyl]indol-4-yl]oxyacetic acid?
The InChIKey is FRDPKUBLNWYRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-19(2)23-15-22(12-13-27(23)32-17-21-8-5-4-6-9-21)16-29-20(3)14-24-25(29)10-7-11-26(24)33-18-28(30)31/h4-15,19H,16-18H2,1-3H3,(H,30,31).
What are the key properties of 2-[2-methyl-1-[(4-phenylmethoxy-3-propan-2-ylphenyl)methyl]indol-4-yl]oxyacetic acid?
2-[2-methyl-1-[(4-phenylmethoxy-3-propan-2-ylphenyl)methyl]indol-4-yl]oxyacetic acid has a molecular weight of 443.54 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-[(4-phenylmethoxy-3-propan-2-ylphenyl)methyl]indol-4-yl]oxyacetic acid is sourced from PubChem (CID 68910046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).