[4-(pyridin-3-ylcarbamoyl)phenyl] 1-methylindole-4-carboxylate

C22H17N3O3 — CID 86882782

IUPAC[4-(pyridin-3-ylcarbamoyl)phenyl] 1-methylindole-4-carboxylate
SMILESCn1ccc2c(C(=O)Oc3ccc(C(=O)Nc4cccnc4)cc3)cccc21
InChIInChI=1S/C22H17N3O3/c1-25-13-11-18-19(5-2-6-20(18)25)22(27)28-17-9-7-15(8-10-17)21(26)24-16-4-3-12-23-14-16/h2-14H,1H3,(H,24,26)
InChIKeyTWOIXKBEZMUXNB-UHFFFAOYSA-N
MW371.40 g/mol
LogP4.04
Rot. Bonds4

About [4-(pyridin-3-ylcarbamoyl)phenyl] 1-methylindole-4-carboxylate

[4-(pyridin-3-ylcarbamoyl)phenyl] 1-methylindole-4-carboxylate (PubChem CID 86882782) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is [4-(pyridin-3-ylcarbamoyl)phenyl] 1-methylindole-4-carboxylate.

Molecular Properties

Compound Name[4-(pyridin-3-ylcarbamoyl)phenyl] 1-methylindole-4-carboxylate
PubChem CID86882782
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name[4-(pyridin-3-ylcarbamoyl)phenyl] 1-methylindole-4-carboxylate
SMILESCn1ccc2c(C(=O)Oc3ccc(C(=O)Nc4cccnc4)cc3)cccc21
InChIInChI=1S/C22H17N3O3/c1-25-13-11-18-19(5-2-6-20(18)25)22(27)28-17-9-7-15(8-10-17)21(26)24-16-4-3-12-23-14-16/h2-14H,1H3,(H,24,26)
InChIKeyTWOIXKBEZMUXNB-UHFFFAOYSA-N
XLogP4.04
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(pyridin-3-ylcarbamoyl)phenyl] 1-methylindole-4-carboxylate?
The IUPAC name of [4-(pyridin-3-ylcarbamoyl)phenyl] 1-methylindole-4-carboxylate (CID 86882782) is [4-(pyridin-3-ylcarbamoyl)phenyl] 1-methylindole-4-carboxylate.
What is the SMILES notation for [4-(pyridin-3-ylcarbamoyl)phenyl] 1-methylindole-4-carboxylate?
The canonical SMILES for [4-(pyridin-3-ylcarbamoyl)phenyl] 1-methylindole-4-carboxylate is Cn1ccc2c(C(=O)Oc3ccc(C(=O)Nc4cccnc4)cc3)cccc21.
What is the InChIKey of [4-(pyridin-3-ylcarbamoyl)phenyl] 1-methylindole-4-carboxylate?
The InChIKey is TWOIXKBEZMUXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c1-25-13-11-18-19(5-2-6-20(18)25)22(27)28-17-9-7-15(8-10-17)21(26)24-16-4-3-12-23-14-16/h2-14H,1H3,(H,24,26).
What are the key properties of [4-(pyridin-3-ylcarbamoyl)phenyl] 1-methylindole-4-carboxylate?
[4-(pyridin-3-ylcarbamoyl)phenyl] 1-methylindole-4-carboxylate has a molecular weight of 371.40 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridin-3-ylcarbamoyl)phenyl] 1-methylindole-4-carboxylate is sourced from PubChem (CID 86882782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).