ethyl 4-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate

C27H27N3O3 — CID 18832773

IUPACethyl 4-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCCc2c(-c3ccccn3)[nH]c3ccc(C)cc23)cc1
InChIInChI=1S/C27H27N3O3/c1-3-33-27(32)19-11-13-20(14-12-19)29-25(31)9-6-7-21-22-17-18(2)10-15-23(22)30-26(21)24-8-4-5-16-28-24/h4-5,8,10-17,30H,3,6-7,9H2,1-2H3,(H,29,31)
InChIKeyPTCSEHQUYFQGGA-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.68
Rot. Bonds8

About ethyl 4-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate

ethyl 4-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate (PubChem CID 18832773) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is ethyl 4-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate
PubChem CID18832773
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Nameethyl 4-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCCc2c(-c3ccccn3)[nH]c3ccc(C)cc23)cc1
InChIInChI=1S/C27H27N3O3/c1-3-33-27(32)19-11-13-20(14-12-19)29-25(31)9-6-7-21-22-17-18(2)10-15-23(22)30-26(21)24-8-4-5-16-28-24/h4-5,8,10-17,30H,3,6-7,9H2,1-2H3,(H,29,31)
InChIKeyPTCSEHQUYFQGGA-UHFFFAOYSA-N
XLogP5.68
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate?
The IUPAC name of ethyl 4-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate (CID 18832773) is ethyl 4-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate?
The canonical SMILES for ethyl 4-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCCc2c(-c3ccccn3)[nH]c3ccc(C)cc23)cc1.
What is the InChIKey of ethyl 4-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate?
The InChIKey is PTCSEHQUYFQGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-3-33-27(32)19-11-13-20(14-12-19)29-25(31)9-6-7-21-22-17-18(2)10-15-23(22)30-26(21)24-8-4-5-16-28-24/h4-5,8,10-17,30H,3,6-7,9H2,1-2H3,(H,29,31).
What are the key properties of ethyl 4-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate?
ethyl 4-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate has a molecular weight of 441.53 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(5-methyl-2-pyridin-2-yl-1H-indol-3-yl)butanoylamino]benzoate is sourced from PubChem (CID 18832773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).