4-[5-[2-[(5,7-dihydroxy-1-propan-2-ylindol-3-yl)methyl-ethylamino]ethyl]-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid

C27H33N3O5 — CID 123740270

IUPAC4-[5-[2-[(5,7-dihydroxy-1-propan-2-ylindol-3-yl)methyl-ethylamino]ethyl]-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid
SMILESCCN(CCC1(C)CC(c2ccc(C(=O)O)cc2)=NO1)Cc1cn(C(C)C)c2c(O)cc(O)cc12
InChIInChI=1S/C27H33N3O5/c1-5-29(15-20-16-30(17(2)3)25-22(20)12-21(31)13-24(25)32)11-10-27(4)14-23(28-35-27)18-6-8-19(9-7-18)26(33)34/h6-9,12-13,16-17,31-32H,5,10-11,14-15H2,1-4H3,(H,33,34)
InChIKeyGNWLOBLMRRXAJN-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.13
Rot. Bonds9

About 4-[5-[2-[(5,7-dihydroxy-1-propan-2-ylindol-3-yl)methyl-ethylamino]ethyl]-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid

4-[5-[2-[(5,7-dihydroxy-1-propan-2-ylindol-3-yl)methyl-ethylamino]ethyl]-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid (PubChem CID 123740270) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is 4-[5-[2-[(5,7-dihydroxy-1-propan-2-ylindol-3-yl)methyl-ethylamino]ethyl]-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[2-[(5,7-dihydroxy-1-propan-2-ylindol-3-yl)methyl-ethylamino]ethyl]-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid
PubChem CID123740270
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name4-[5-[2-[(5,7-dihydroxy-1-propan-2-ylindol-3-yl)methyl-ethylamino]ethyl]-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid
SMILESCCN(CCC1(C)CC(c2ccc(C(=O)O)cc2)=NO1)Cc1cn(C(C)C)c2c(O)cc(O)cc12
InChIInChI=1S/C27H33N3O5/c1-5-29(15-20-16-30(17(2)3)25-22(20)12-21(31)13-24(25)32)11-10-27(4)14-23(28-35-27)18-6-8-19(9-7-18)26(33)34/h6-9,12-13,16-17,31-32H,5,10-11,14-15H2,1-4H3,(H,33,34)
InChIKeyGNWLOBLMRRXAJN-UHFFFAOYSA-N
XLogP5.13
TPSA107.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[(5,7-dihydroxy-1-propan-2-ylindol-3-yl)methyl-ethylamino]ethyl]-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-[2-[(5,7-dihydroxy-1-propan-2-ylindol-3-yl)methyl-ethylamino]ethyl]-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid (CID 123740270) is 4-[5-[2-[(5,7-dihydroxy-1-propan-2-ylindol-3-yl)methyl-ethylamino]ethyl]-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-[2-[(5,7-dihydroxy-1-propan-2-ylindol-3-yl)methyl-ethylamino]ethyl]-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-[2-[(5,7-dihydroxy-1-propan-2-ylindol-3-yl)methyl-ethylamino]ethyl]-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid is CCN(CCC1(C)CC(c2ccc(C(=O)O)cc2)=NO1)Cc1cn(C(C)C)c2c(O)cc(O)cc12.
What is the InChIKey of 4-[5-[2-[(5,7-dihydroxy-1-propan-2-ylindol-3-yl)methyl-ethylamino]ethyl]-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid?
The InChIKey is GNWLOBLMRRXAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-5-29(15-20-16-30(17(2)3)25-22(20)12-21(31)13-24(25)32)11-10-27(4)14-23(28-35-27)18-6-8-19(9-7-18)26(33)34/h6-9,12-13,16-17,31-32H,5,10-11,14-15H2,1-4H3,(H,33,34).
What are the key properties of 4-[5-[2-[(5,7-dihydroxy-1-propan-2-ylindol-3-yl)methyl-ethylamino]ethyl]-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid?
4-[5-[2-[(5,7-dihydroxy-1-propan-2-ylindol-3-yl)methyl-ethylamino]ethyl]-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid has a molecular weight of 479.58 g/mol, XLogP of 5.13, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[(5,7-dihydroxy-1-propan-2-ylindol-3-yl)methyl-ethylamino]ethyl]-5-methyl-4H-1,2-oxazol-3-yl]benzoic acid is sourced from PubChem (CID 123740270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).