2-[1-benzyl-5-[3-(3-phenoxyphenoxy)propoxy]indol-3-yl]acetic acid

C32H29NO5 — CID 122183553

IUPAC2-[1-benzyl-5-[3-(3-phenoxyphenoxy)propoxy]indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2ccccc2)c2ccc(OCCCOc3cccc(Oc4ccccc4)c3)cc12
InChIInChI=1S/C32H29NO5/c34-32(35)19-25-23-33(22-24-9-3-1-4-10-24)31-16-15-28(21-30(25)31)37-18-8-17-36-27-13-7-14-29(20-27)38-26-11-5-2-6-12-26/h1-7,9-16,20-21,23H,8,17-19,22H2,(H,34,35)
InChIKeySDDVNANHJIJWDF-UHFFFAOYSA-N
MW507.59 g/mol
LogP6.96
Rot. Bonds12

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

2-[1-benzyl-5-[3-(3-phenoxyphenoxy)propoxy]indol-3-yl]acetic acid (PubChem CID 122183553) has the molecular formula C32H29NO5 and a molecular weight of 507.59 g/mol. Its IUPAC name is 2-[1-benzyl-5-[3-(3-phenoxyphenoxy)propoxy]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-benzyl-5-[3-(3-phenoxyphenoxy)propoxy]indol-3-yl]acetic acid
PubChem CID122183553
Molecular FormulaC32H29NO5
Molecular Weight507.59 g/mol
Exact Mass507.20
IUPAC Name2-[1-benzyl-5-[3-(3-phenoxyphenoxy)propoxy]indol-3-yl]acetic acid
SMILESO=C(O)Cc1cn(Cc2ccccc2)c2ccc(OCCCOc3cccc(Oc4ccccc4)c3)cc12
InChIInChI=1S/C32H29NO5/c34-32(35)19-25-23-33(22-24-9-3-1-4-10-24)31-16-15-28(21-30(25)31)37-18-8-17-36-27-13-7-14-29(20-27)38-26-11-5-2-6-12-26/h1-7,9-16,20-21,23H,8,17-19,22H2,(H,34,35)
InChIKeySDDVNANHJIJWDF-UHFFFAOYSA-N
XLogP6.96
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 56.96
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-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
2-[5-[3-(1,3-benzoxazol-2-ylmethylamino)propoxy]-1-[(4-fluorophenyl)methyl]indol-3-yl]acetic acid
CID 142706808
2-[4-[[3-(naphthalene-1-carbonyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]acetic acid
CID 10346756
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-phenoxyphenoxy)propoxy]indol-3-yl]acetic acid?
The IUPAC name of 2-[1-benzyl-5-[3-(3-phenoxyphenoxy)propoxy]indol-3-yl]acetic acid (CID 122183553) is 2-[1-benzyl-5-[3-(3-phenoxyphenoxy)propoxy]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-benzyl-5-[3-(3-phenoxyphenoxy)propoxy]indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-benzyl-5-[3-(3-phenoxyphenoxy)propoxy]indol-3-yl]acetic acid is O=C(O)Cc1cn(Cc2ccccc2)c2ccc(OCCCOc3cccc(Oc4ccccc4)c3)cc12.
What is the InChIKey of 2-[1-benzyl-5-[3-(3-phenoxyphenoxy)propoxy]indol-3-yl]acetic acid?
The InChIKey is SDDVNANHJIJWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO5/c34-32(35)19-25-23-33(22-24-9-3-1-4-10-24)31-16-15-28(21-30(25)31)37-18-8-17-36-27-13-7-14-29(20-27)38-26-11-5-2-6-12-26/h1-7,9-16,20-21,23H,8,17-19,22H2,(H,34,35).
What are the key properties of 2-[1-benzyl-5-[3-(3-phenoxyphenoxy)propoxy]indol-3-yl]acetic acid?
2-[1-benzyl-5-[3-(3-phenoxyphenoxy)propoxy]indol-3-yl]acetic acid has a molecular weight of 507.59 g/mol, XLogP of 6.96, 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-phenoxyphenoxy)propoxy]indol-3-yl]acetic acid is sourced from PubChem (CID 122183553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).