ethyl 5-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indole-2-carboxylate

C19H21N3O3 — CID 175663731

IUPACethyl 5-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3cnn(C4CCOCC4)c3)ccc2[nH]1
InChIInChI=1S/C19H21N3O3/c1-2-25-19(23)18-10-14-9-13(3-4-17(14)21-18)15-11-20-22(12-15)16-5-7-24-8-6-16/h3-4,9-12,16,21H,2,5-8H2,1H3
InChIKeyDXBNOSWSRQTHSN-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.56
Rot. Bonds4

About ethyl 5-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indole-2-carboxylate

ethyl 5-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indole-2-carboxylate (PubChem CID 175663731) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is ethyl 5-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indole-2-carboxylate
PubChem CID175663731
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Nameethyl 5-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3cnn(C4CCOCC4)c3)ccc2[nH]1
InChIInChI=1S/C19H21N3O3/c1-2-25-19(23)18-10-14-9-13(3-4-17(14)21-18)15-11-20-22(12-15)16-5-7-24-8-6-16/h3-4,9-12,16,21H,2,5-8H2,1H3
InChIKeyDXBNOSWSRQTHSN-UHFFFAOYSA-N
XLogP3.56
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indole-2-carboxylate (CID 175663731) is ethyl 5-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(-c3cnn(C4CCOCC4)c3)ccc2[nH]1.
What is the InChIKey of ethyl 5-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indole-2-carboxylate?
The InChIKey is DXBNOSWSRQTHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-2-25-19(23)18-10-14-9-13(3-4-17(14)21-18)15-11-20-22(12-15)16-5-7-24-8-6-16/h3-4,9-12,16,21H,2,5-8H2,1H3.
What are the key properties of ethyl 5-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indole-2-carboxylate?
ethyl 5-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indole-2-carboxylate has a molecular weight of 339.40 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-(oxan-4-yl)pyrazol-4-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 175663731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).