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

C33H31NO5 — CID 122183554

IUPAC2-[1-benzyl-5-[3-[3-(4-methylphenoxy)phenoxy]propoxy]indol-3-yl]acetic acid
SMILESCc1ccc(Oc2cccc(OCCCOc3ccc4c(c3)c(CC(=O)O)cn4Cc3ccccc3)c2)cc1
InChIInChI=1S/C33H31NO5/c1-24-11-13-27(14-12-24)39-30-10-5-9-28(20-30)37-17-6-18-38-29-15-16-32-31(21-29)26(19-33(35)36)23-34(32)22-25-7-3-2-4-8-25/h2-5,7-16,20-21,23H,6,17-19,22H2,1H3,(H,35,36)
InChIKeyPJXVFJUWCFLYCW-UHFFFAOYSA-N
MW521.61 g/mol
LogP7.27
Rot. Bonds12

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

2-[1-benzyl-5-[3-[3-(4-methylphenoxy)phenoxy]propoxy]indol-3-yl]acetic acid (PubChem CID 122183554) has the molecular formula C33H31NO5 and a molecular weight of 521.61 g/mol. Its IUPAC name is 2-[1-benzyl-5-[3-[3-(4-methylphenoxy)phenoxy]propoxy]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-benzyl-5-[3-[3-(4-methylphenoxy)phenoxy]propoxy]indol-3-yl]acetic acid
PubChem CID122183554
Molecular FormulaC33H31NO5
Molecular Weight521.61 g/mol
Exact Mass521.22
IUPAC Name2-[1-benzyl-5-[3-[3-(4-methylphenoxy)phenoxy]propoxy]indol-3-yl]acetic acid
SMILESCc1ccc(Oc2cccc(OCCCOc3ccc4c(c3)c(CC(=O)O)cn4Cc3ccccc3)c2)cc1
InChIInChI=1S/C33H31NO5/c1-24-11-13-27(14-12-24)39-30-10-5-9-28(20-30)37-17-6-18-38-29-15-16-32-31(21-29)26(19-33(35)36)23-34(32)22-25-7-3-2-4-8-25/h2-5,7-16,20-21,23H,6,17-19,22H2,1H3,(H,35,36)
InChIKeyPJXVFJUWCFLYCW-UHFFFAOYSA-N
XLogP7.27
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 57.27
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-phenoxyphenoxy)propoxy]indol-3-yl]acetic acid
CID 122183553
2-[1-benzyl-5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid
CID 122183538
2-[1-benzyl-5-[3-[3-[(4-fluorophenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid
CID 122183561
ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzylindol-5-yl]oxybutanoate
CID 10548672
2-[5-butoxy-1-[(3-butoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone
CID 70294628
methyl 2-(1-benzyl-5-methoxyindol-3-yl)acetate
CID 10859841
2-[5-methoxy-1-[[3-(trifluoromethoxy)phenyl]methyl]indol-3-yl]acetic acid
CID 67243201
2-[1-[(3-methoxyphenyl)methyl]indol-3-yl]acetic acid
CID 43825861
benzyl 2-(1-benzyl-5-methoxyindol-3-yl)acetate
CID 10667803
ethane;1-methyl-4-(3-phenylmethoxyphenoxy)benzene
CID 142197636
2-[5-bromo-1-[(4-phenylphenyl)methyl]indol-3-yl]acetic acid
CID 25106855
methyl 2-[5-[3-[3-[(4-chlorophenyl)methoxy]phenoxy]propoxy]-1-prop-2-enylindol-3-yl]acetate
CID 142737126

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-5-[3-[3-(4-methylphenoxy)phenoxy]propoxy]indol-3-yl]acetic acid?
The IUPAC name of 2-[1-benzyl-5-[3-[3-(4-methylphenoxy)phenoxy]propoxy]indol-3-yl]acetic acid (CID 122183554) is 2-[1-benzyl-5-[3-[3-(4-methylphenoxy)phenoxy]propoxy]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-benzyl-5-[3-[3-(4-methylphenoxy)phenoxy]propoxy]indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-benzyl-5-[3-[3-(4-methylphenoxy)phenoxy]propoxy]indol-3-yl]acetic acid is Cc1ccc(Oc2cccc(OCCCOc3ccc4c(c3)c(CC(=O)O)cn4Cc3ccccc3)c2)cc1.
What is the InChIKey of 2-[1-benzyl-5-[3-[3-(4-methylphenoxy)phenoxy]propoxy]indol-3-yl]acetic acid?
The InChIKey is PJXVFJUWCFLYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO5/c1-24-11-13-27(14-12-24)39-30-10-5-9-28(20-30)37-17-6-18-38-29-15-16-32-31(21-29)26(19-33(35)36)23-34(32)22-25-7-3-2-4-8-25/h2-5,7-16,20-21,23H,6,17-19,22H2,1H3,(H,35,36).
What are the key properties of 2-[1-benzyl-5-[3-[3-(4-methylphenoxy)phenoxy]propoxy]indol-3-yl]acetic acid?
2-[1-benzyl-5-[3-[3-(4-methylphenoxy)phenoxy]propoxy]indol-3-yl]acetic acid has a molecular weight of 521.61 g/mol, XLogP of 7.27, 12 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-methylphenoxy)phenoxy]propoxy]indol-3-yl]acetic acid is sourced from PubChem (CID 122183554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).