2-[5-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid

C29H28N2O5 — CID 11677450

IUPAC2-[5-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid
SMILESCCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIInChI=1S/C29H28N2O5/c1-2-7-23-26(13-11-24-28(30-36-29(23)24)20-8-4-3-5-9-20)35-17-6-16-34-22-10-12-25-21(18-22)14-15-31(25)19-27(32)33/h3-5,8-15,18H,2,6-7,16-17,19H2,1H3,(H,32,33)
InChIKeyDMGBQZXHAZWKHM-UHFFFAOYSA-N
MW484.55 g/mol
LogP6.33
Rot. Bonds11

About 2-[5-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid

2-[5-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid (PubChem CID 11677450) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is 2-[5-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid
PubChem CID11677450
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name2-[5-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid
SMILESCCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(-c3ccccc3)noc12
InChIInChI=1S/C29H28N2O5/c1-2-7-23-26(13-11-24-28(30-36-29(23)24)20-8-4-3-5-9-20)35-17-6-16-34-22-10-12-25-21(18-22)14-15-31(25)19-27(32)33/h3-5,8-15,18H,2,6-7,16-17,19H2,1H3,(H,32,33)
InChIKeyDMGBQZXHAZWKHM-UHFFFAOYSA-N
XLogP6.33
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid (CID 11677450) is 2-[5-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid is CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(-c3ccccc3)noc12.
What is the InChIKey of 2-[5-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid?
The InChIKey is DMGBQZXHAZWKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-2-7-23-26(13-11-24-28(30-36-29(23)24)20-8-4-3-5-9-20)35-17-6-16-34-22-10-12-25-21(18-22)14-15-31(25)19-27(32)33/h3-5,8-15,18H,2,6-7,16-17,19H2,1H3,(H,32,33).
What are the key properties of 2-[5-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid?
2-[5-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid has a molecular weight of 484.55 g/mol, XLogP of 6.33, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[(3-phenyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 11677450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).