ethyl 5-fluoro-1-methyl-3-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]indole-2-carboxylate

C22H23FN6O3 — CID 67451358

IUPACethyl 5-fluoro-1-methyl-3-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]indole-2-carboxylate
SMILESCCOC(=O)c1c(O[C@@H](c2ncnc3nc[nH]c23)C2CCCN2)c2cc(F)ccc2n1C
InChIInChI=1S/C22H23FN6O3/c1-3-31-22(30)18-19(13-9-12(23)6-7-15(13)29(18)2)32-20(14-5-4-8-24-14)16-17-21(27-10-25-16)28-11-26-17/h6-7,9-11,14,20,24H,3-5,8H2,1-2H3,(H,25,26,27,28)/t14?,20-/m1/s1
InChIKeyFWPOVFCALJCROM-YBMSBYLISA-N
MW438.46 g/mol
LogP3.03
Rot. Bonds6

About ethyl 5-fluoro-1-methyl-3-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]indole-2-carboxylate

ethyl 5-fluoro-1-methyl-3-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]indole-2-carboxylate (PubChem CID 67451358) has the molecular formula C22H23FN6O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is ethyl 5-fluoro-1-methyl-3-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-1-methyl-3-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]indole-2-carboxylate
PubChem CID67451358
Molecular FormulaC22H23FN6O3
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC Nameethyl 5-fluoro-1-methyl-3-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]indole-2-carboxylate
SMILESCCOC(=O)c1c(O[C@@H](c2ncnc3nc[nH]c23)C2CCCN2)c2cc(F)ccc2n1C
InChIInChI=1S/C22H23FN6O3/c1-3-31-22(30)18-19(13-9-12(23)6-7-15(13)29(18)2)32-20(14-5-4-8-24-14)16-17-21(27-10-25-16)28-11-26-17/h6-7,9-11,14,20,24H,3-5,8H2,1-2H3,(H,25,26,27,28)/t14?,20-/m1/s1
InChIKeyFWPOVFCALJCROM-YBMSBYLISA-N
XLogP3.03
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-1-methyl-3-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]indole-2-carboxylate?
The IUPAC name of ethyl 5-fluoro-1-methyl-3-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]indole-2-carboxylate (CID 67451358) is ethyl 5-fluoro-1-methyl-3-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]indole-2-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-1-methyl-3-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]indole-2-carboxylate?
The canonical SMILES for ethyl 5-fluoro-1-methyl-3-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]indole-2-carboxylate is CCOC(=O)c1c(O[C@@H](c2ncnc3nc[nH]c23)C2CCCN2)c2cc(F)ccc2n1C.
What is the InChIKey of ethyl 5-fluoro-1-methyl-3-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]indole-2-carboxylate?
The InChIKey is FWPOVFCALJCROM-YBMSBYLISA-N. The full InChI is InChI=1S/C22H23FN6O3/c1-3-31-22(30)18-19(13-9-12(23)6-7-15(13)29(18)2)32-20(14-5-4-8-24-14)16-17-21(27-10-25-16)28-11-26-17/h6-7,9-11,14,20,24H,3-5,8H2,1-2H3,(H,25,26,27,28)/t14?,20-/m1/s1.
What are the key properties of ethyl 5-fluoro-1-methyl-3-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]indole-2-carboxylate?
ethyl 5-fluoro-1-methyl-3-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]indole-2-carboxylate has a molecular weight of 438.46 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-1-methyl-3-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]indole-2-carboxylate is sourced from PubChem (CID 67451358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).