2-[1-benzyl-5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid

C34H33NO5 — CID 122183538

IUPAC2-[1-benzyl-5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid
SMILESCc1ccc(COc2cccc(OCCCOc3ccc4c(c3)c(CC(=O)O)cn4Cc3ccccc3)c2)cc1
InChIInChI=1S/C34H33NO5/c1-25-11-13-27(14-12-25)24-40-30-10-5-9-29(20-30)38-17-6-18-39-31-15-16-33-32(21-31)28(19-34(36)37)23-35(33)22-26-7-3-2-4-8-26/h2-5,7-16,20-21,23H,6,17-19,22,24H2,1H3,(H,36,37)
InChIKeyQOJCHWACHRIWDR-UHFFFAOYSA-N
MW535.64 g/mol
LogP7.05
Rot. Bonds13

About 2-[1-benzyl-5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid

2-[1-benzyl-5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid (PubChem CID 122183538) has the molecular formula C34H33NO5 and a molecular weight of 535.64 g/mol. Its IUPAC name is 2-[1-benzyl-5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-benzyl-5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid
PubChem CID122183538
Molecular FormulaC34H33NO5
Molecular Weight535.64 g/mol
Exact Mass535.24
IUPAC Name2-[1-benzyl-5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid
SMILESCc1ccc(COc2cccc(OCCCOc3ccc4c(c3)c(CC(=O)O)cn4Cc3ccccc3)c2)cc1
InChIInChI=1S/C34H33NO5/c1-25-11-13-27(14-12-25)24-40-30-10-5-9-29(20-30)38-17-6-18-39-31-15-16-33-32(21-31)28(19-34(36)37)23-35(33)22-26-7-3-2-4-8-26/h2-5,7-16,20-21,23H,6,17-19,22,24H2,1H3,(H,36,37)
InChIKeyQOJCHWACHRIWDR-UHFFFAOYSA-N
XLogP7.05
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-benzyl-5-[3-[3-(4-methylphenoxy)phenoxy]propoxy]indol-3-yl]acetic acid
CID 122183554
2-[1-benzyl-5-[3-[3-[(4-fluorophenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid
CID 122183561
2-[1-benzyl-5-[3-(3-phenoxyphenoxy)propoxy]indol-3-yl]acetic acid
CID 122183553
ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzylindol-5-yl]oxybutanoate
CID 10548672
methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-prop-2-enylindol-3-yl]acetate
CID 142737126
2-[4-[[3-(naphthalene-1-carbonyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]acetic acid
CID 10346756
2-[6-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetic acid
CID 122183544
1-[[4-(2-bromoethoxy)phenyl]methyl]-3-methyl-5-phenylmethoxyindole
CID 142647919
methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-methylindol-3-yl]acetate
CID 51039022
5-methyl-1-[(4-phenylmethoxyphenyl)methyl]indole-3-carbaldehyde
CID 155672688
benzyl 2-(1-benzyl-5-methoxyindol-3-yl)acetate
CID 10667803
2-[1-[(4-fluorophenyl)methyl]-5-phenylmethoxyindol-3-yl]acetaldehyde
CID 174442513

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid?
The IUPAC name of 2-[1-benzyl-5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid (CID 122183538) is 2-[1-benzyl-5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-benzyl-5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-benzyl-5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid is Cc1ccc(COc2cccc(OCCCOc3ccc4c(c3)c(CC(=O)O)cn4Cc3ccccc3)c2)cc1.
What is the InChIKey of 2-[1-benzyl-5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid?
The InChIKey is QOJCHWACHRIWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NO5/c1-25-11-13-27(14-12-25)24-40-30-10-5-9-29(20-30)38-17-6-18-39-31-15-16-33-32(21-31)28(19-34(36)37)23-35(33)22-26-7-3-2-4-8-26/h2-5,7-16,20-21,23H,6,17-19,22,24H2,1H3,(H,36,37).
What are the key properties of 2-[1-benzyl-5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid?
2-[1-benzyl-5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid has a molecular weight of 535.64 g/mol, XLogP of 7.05, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid is sourced from PubChem (CID 122183538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).