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

C21H21FN6O3 — CID 58483830

IUPACmethyl 5-fluoro-1-methyl-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxylate
SMILESCOC(=O)c1c(OC[C@H]2CCCN2c2ncnc3nc[nH]c23)c2cc(F)ccc2n1C
InChIInChI=1S/C21H21FN6O3/c1-27-15-6-5-12(22)8-14(15)18(17(27)21(29)30-2)31-9-13-4-3-7-28(13)20-16-19(24-10-23-16)25-11-26-20/h5-6,8,10-11,13H,3-4,7,9H2,1-2H3,(H,23,24,25,26)/t13-/m1/s1
InChIKeyBLCROMQVWWLKHD-CYBMUJFWSA-N
MW424.44 g/mol
LogP2.82
Rot. Bonds5

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

methyl 5-fluoro-1-methyl-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxylate (PubChem CID 58483830) has the molecular formula C21H21FN6O3 and a molecular weight of 424.44 g/mol. Its IUPAC name is methyl 5-fluoro-1-methyl-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-1-methyl-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxylate
PubChem CID58483830
Molecular FormulaC21H21FN6O3
Molecular Weight424.44 g/mol
Exact Mass424.17
IUPAC Namemethyl 5-fluoro-1-methyl-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxylate
SMILESCOC(=O)c1c(OC[C@H]2CCCN2c2ncnc3nc[nH]c23)c2cc(F)ccc2n1C
InChIInChI=1S/C21H21FN6O3/c1-27-15-6-5-12(22)8-14(15)18(17(27)21(29)30-2)31-9-13-4-3-7-28(13)20-16-19(24-10-23-16)25-11-26-20/h5-6,8,10-11,13H,3-4,7,9H2,1-2H3,(H,23,24,25,26)/t13-/m1/s1
InChIKeyBLCROMQVWWLKHD-CYBMUJFWSA-N
XLogP2.82
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-1-methyl-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxylate?
The IUPAC name of methyl 5-fluoro-1-methyl-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxylate (CID 58483830) is methyl 5-fluoro-1-methyl-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxylate.
What is the SMILES notation for methyl 5-fluoro-1-methyl-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxylate?
The canonical SMILES for methyl 5-fluoro-1-methyl-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxylate is COC(=O)c1c(OC[C@H]2CCCN2c2ncnc3nc[nH]c23)c2cc(F)ccc2n1C.
What is the InChIKey of methyl 5-fluoro-1-methyl-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxylate?
The InChIKey is BLCROMQVWWLKHD-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21FN6O3/c1-27-15-6-5-12(22)8-14(15)18(17(27)21(29)30-2)31-9-13-4-3-7-28(13)20-16-19(24-10-23-16)25-11-26-20/h5-6,8,10-11,13H,3-4,7,9H2,1-2H3,(H,23,24,25,26)/t13-/m1/s1.
What are the key properties of methyl 5-fluoro-1-methyl-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxylate?
methyl 5-fluoro-1-methyl-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxylate has a molecular weight of 424.44 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-1-methyl-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxylate is sourced from PubChem (CID 58483830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).