2-[5-[3-[1,3-benzoxazol-2-yl(butyl)amino]propoxy]-1H-indol-3-yl]acetic acid

C24H27N3O4 — CID 58964756

IUPAC2-[5-[3-[1,3-benzoxazol-2-yl(butyl)amino]propoxy]-1H-indol-3-yl]acetic acid
SMILESCCCCN(CCCOc1ccc2[nH]cc(CC(=O)O)c2c1)c1nc2ccccc2o1
InChIInChI=1S/C24H27N3O4/c1-2-3-11-27(24-26-21-7-4-5-8-22(21)31-24)12-6-13-30-18-9-10-20-19(15-18)17(16-25-20)14-23(28)29/h4-5,7-10,15-16,25H,2-3,6,11-14H2,1H3,(H,28,29)
InChIKeyLEIGMFLBWVHOGX-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.01
Rot. Bonds11

About 2-[5-[3-[1,3-benzoxazol-2-yl(butyl)amino]propoxy]-1H-indol-3-yl]acetic acid

2-[5-[3-[1,3-benzoxazol-2-yl(butyl)amino]propoxy]-1H-indol-3-yl]acetic acid (PubChem CID 58964756) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[5-[3-[1,3-benzoxazol-2-yl(butyl)amino]propoxy]-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-[1,3-benzoxazol-2-yl(butyl)amino]propoxy]-1H-indol-3-yl]acetic acid
PubChem CID58964756
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name2-[5-[3-[1,3-benzoxazol-2-yl(butyl)amino]propoxy]-1H-indol-3-yl]acetic acid
SMILESCCCCN(CCCOc1ccc2[nH]cc(CC(=O)O)c2c1)c1nc2ccccc2o1
InChIInChI=1S/C24H27N3O4/c1-2-3-11-27(24-26-21-7-4-5-8-22(21)31-24)12-6-13-30-18-9-10-20-19(15-18)17(16-25-20)14-23(28)29/h4-5,7-10,15-16,25H,2-3,6,11-14H2,1H3,(H,28,29)
InChIKeyLEIGMFLBWVHOGX-UHFFFAOYSA-N
XLogP5.01
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1,3-benzoxazol-2-yl(butyl)amino]propoxy]-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[5-[3-[1,3-benzoxazol-2-yl(butyl)amino]propoxy]-1H-indol-3-yl]acetic acid (CID 58964756) is 2-[5-[3-[1,3-benzoxazol-2-yl(butyl)amino]propoxy]-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-[1,3-benzoxazol-2-yl(butyl)amino]propoxy]-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-[3-[1,3-benzoxazol-2-yl(butyl)amino]propoxy]-1H-indol-3-yl]acetic acid is CCCCN(CCCOc1ccc2[nH]cc(CC(=O)O)c2c1)c1nc2ccccc2o1.
What is the InChIKey of 2-[5-[3-[1,3-benzoxazol-2-yl(butyl)amino]propoxy]-1H-indol-3-yl]acetic acid?
The InChIKey is LEIGMFLBWVHOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-2-3-11-27(24-26-21-7-4-5-8-22(21)31-24)12-6-13-30-18-9-10-20-19(15-18)17(16-25-20)14-23(28)29/h4-5,7-10,15-16,25H,2-3,6,11-14H2,1H3,(H,28,29).
What are the key properties of 2-[5-[3-[1,3-benzoxazol-2-yl(butyl)amino]propoxy]-1H-indol-3-yl]acetic acid?
2-[5-[3-[1,3-benzoxazol-2-yl(butyl)amino]propoxy]-1H-indol-3-yl]acetic acid has a molecular weight of 421.50 g/mol, XLogP of 5.01, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[1,3-benzoxazol-2-yl(butyl)amino]propoxy]-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 58964756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).