methyl 5-[3-[5-[hydroxy(phenyl)methyl]-1H-imidazol-2-yl]phenoxy]-1H-indole-4-carboxylate

C26H21N3O4 — CID 167504546

IUPACmethyl 5-[3-[5-[hydroxy(phenyl)methyl]-1H-imidazol-2-yl]phenoxy]-1H-indole-4-carboxylate
SMILESCOC(=O)c1c(Oc2cccc(-c3ncc(C(O)c4ccccc4)[nH]3)c2)ccc2[nH]ccc12
InChIInChI=1S/C26H21N3O4/c1-32-26(31)23-19-12-13-27-20(19)10-11-22(23)33-18-9-5-8-17(14-18)25-28-15-21(29-25)24(30)16-6-3-2-4-7-16/h2-15,24,27,30H,1H3,(H,28,29)
InChIKeyDSSRMFVYGZTRFV-UHFFFAOYSA-N
MW439.47 g/mol
LogP5.22
Rot. Bonds6

About methyl 5-[3-[5-[hydroxy(phenyl)methyl]-1H-imidazol-2-yl]phenoxy]-1H-indole-4-carboxylate

methyl 5-[3-[5-[hydroxy(phenyl)methyl]-1H-imidazol-2-yl]phenoxy]-1H-indole-4-carboxylate (PubChem CID 167504546) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is methyl 5-[3-[5-[hydroxy(phenyl)methyl]-1H-imidazol-2-yl]phenoxy]-1H-indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[5-[hydroxy(phenyl)methyl]-1H-imidazol-2-yl]phenoxy]-1H-indole-4-carboxylate
PubChem CID167504546
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Namemethyl 5-[3-[5-[hydroxy(phenyl)methyl]-1H-imidazol-2-yl]phenoxy]-1H-indole-4-carboxylate
SMILESCOC(=O)c1c(Oc2cccc(-c3ncc(C(O)c4ccccc4)[nH]3)c2)ccc2[nH]ccc12
InChIInChI=1S/C26H21N3O4/c1-32-26(31)23-19-12-13-27-20(19)10-11-22(23)33-18-9-5-8-17(14-18)25-28-15-21(29-25)24(30)16-6-3-2-4-7-16/h2-15,24,27,30H,1H3,(H,28,29)
InChIKeyDSSRMFVYGZTRFV-UHFFFAOYSA-N
XLogP5.22
TPSA100.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[5-[hydroxy(phenyl)methyl]-1H-imidazol-2-yl]phenoxy]-1H-indole-4-carboxylate?
The IUPAC name of methyl 5-[3-[5-[hydroxy(phenyl)methyl]-1H-imidazol-2-yl]phenoxy]-1H-indole-4-carboxylate (CID 167504546) is methyl 5-[3-[5-[hydroxy(phenyl)methyl]-1H-imidazol-2-yl]phenoxy]-1H-indole-4-carboxylate.
What is the SMILES notation for methyl 5-[3-[5-[hydroxy(phenyl)methyl]-1H-imidazol-2-yl]phenoxy]-1H-indole-4-carboxylate?
The canonical SMILES for methyl 5-[3-[5-[hydroxy(phenyl)methyl]-1H-imidazol-2-yl]phenoxy]-1H-indole-4-carboxylate is COC(=O)c1c(Oc2cccc(-c3ncc(C(O)c4ccccc4)[nH]3)c2)ccc2[nH]ccc12.
What is the InChIKey of methyl 5-[3-[5-[hydroxy(phenyl)methyl]-1H-imidazol-2-yl]phenoxy]-1H-indole-4-carboxylate?
The InChIKey is DSSRMFVYGZTRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4/c1-32-26(31)23-19-12-13-27-20(19)10-11-22(23)33-18-9-5-8-17(14-18)25-28-15-21(29-25)24(30)16-6-3-2-4-7-16/h2-15,24,27,30H,1H3,(H,28,29).
What are the key properties of methyl 5-[3-[5-[hydroxy(phenyl)methyl]-1H-imidazol-2-yl]phenoxy]-1H-indole-4-carboxylate?
methyl 5-[3-[5-[hydroxy(phenyl)methyl]-1H-imidazol-2-yl]phenoxy]-1H-indole-4-carboxylate has a molecular weight of 439.47 g/mol, XLogP of 5.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[5-[hydroxy(phenyl)methyl]-1H-imidazol-2-yl]phenoxy]-1H-indole-4-carboxylate is sourced from PubChem (CID 167504546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).