methyl 5-[4-[3-[(3-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate

C25H21N3O4 — CID 51001706

IUPACmethyl 5-[4-[3-[(3-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]c(-c2cc(Oc3cccc(C(=O)Nc4cccc(C)c4)c3)ccn2)c1
InChIInChI=1S/C25H21N3O4/c1-16-5-3-7-19(11-16)28-24(29)17-6-4-8-20(12-17)32-21-9-10-26-23(14-21)22-13-18(15-27-22)25(30)31-2/h3-15,27H,1-2H3,(H,28,29)
InChIKeyLCQAKDPWORVUFI-UHFFFAOYSA-N
MW427.46 g/mol
LogP5.22
Rot. Bonds6

About methyl 5-[4-[3-[(3-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate

methyl 5-[4-[3-[(3-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate (PubChem CID 51001706) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is methyl 5-[4-[3-[(3-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[3-[(3-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate
PubChem CID51001706
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Namemethyl 5-[4-[3-[(3-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]c(-c2cc(Oc3cccc(C(=O)Nc4cccc(C)c4)c3)ccn2)c1
InChIInChI=1S/C25H21N3O4/c1-16-5-3-7-19(11-16)28-24(29)17-6-4-8-20(12-17)32-21-9-10-26-23(14-21)22-13-18(15-27-22)25(30)31-2/h3-15,27H,1-2H3,(H,28,29)
InChIKeyLCQAKDPWORVUFI-UHFFFAOYSA-N
XLogP5.22
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.46
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[3-[(3-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[4-[3-[(3-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate (CID 51001706) is methyl 5-[4-[3-[(3-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[4-[3-[(3-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[4-[3-[(3-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c[nH]c(-c2cc(Oc3cccc(C(=O)Nc4cccc(C)c4)c3)ccn2)c1.
What is the InChIKey of methyl 5-[4-[3-[(3-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate?
The InChIKey is LCQAKDPWORVUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-16-5-3-7-19(11-16)28-24(29)17-6-4-8-20(12-17)32-21-9-10-26-23(14-21)22-13-18(15-27-22)25(30)31-2/h3-15,27H,1-2H3,(H,28,29).
What are the key properties of methyl 5-[4-[3-[(3-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate?
methyl 5-[4-[3-[(3-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate has a molecular weight of 427.46 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[3-[(3-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 51001706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).