ethyl 4-(1H-indol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C17H14N4O2 — CID 71599240

IUPACethyl 4-(1H-indol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(-c3ccc4cc[nH]c4c3)c12
InChIInChI=1S/C17H14N4O2/c1-2-23-17(22)12-8-19-16-14(12)15(20-9-21-16)11-4-3-10-5-6-18-13(10)7-11/h3-9,18H,2H2,1H3,(H,19,20,21)
InChIKeyJWSKICVQXIMQBT-UHFFFAOYSA-N
MW306.33 g/mol
LogP3.28
Rot. Bonds3

About ethyl 4-(1H-indol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-(1H-indol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 71599240) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is ethyl 4-(1H-indol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1H-indol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID71599240
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Nameethyl 4-(1H-indol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(-c3ccc4cc[nH]c4c3)c12
InChIInChI=1S/C17H14N4O2/c1-2-23-17(22)12-8-19-16-14(12)15(20-9-21-16)11-4-3-10-5-6-18-13(10)7-11/h3-9,18H,2H2,1H3,(H,19,20,21)
InChIKeyJWSKICVQXIMQBT-UHFFFAOYSA-N
XLogP3.28
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1H-indol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(1H-indol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 71599240) is ethyl 4-(1H-indol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(1H-indol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(1H-indol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c[nH]c2ncnc(-c3ccc4cc[nH]c4c3)c12.
What is the InChIKey of ethyl 4-(1H-indol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is JWSKICVQXIMQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c1-2-23-17(22)12-8-19-16-14(12)15(20-9-21-16)11-4-3-10-5-6-18-13(10)7-11/h3-9,18H,2H2,1H3,(H,19,20,21).
What are the key properties of ethyl 4-(1H-indol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-(1H-indol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 306.33 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1H-indol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 71599240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).