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

C20H19FN6O3 — CID 58483836

IUPAC5-fluoro-1-methyl-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(OC[C@H]2CCCN2c2ncnc3nc[nH]c23)c2cc(F)ccc21
InChIInChI=1S/C20H19FN6O3/c1-26-14-5-4-11(21)7-13(14)17(16(26)20(28)29)30-8-12-3-2-6-27(12)19-15-18(23-9-22-15)24-10-25-19/h4-5,7,9-10,12H,2-3,6,8H2,1H3,(H,28,29)(H,22,23,24,25)/t12-/m1/s1
InChIKeyUCYCWPWWZBFKNN-GFCCVEGCSA-N
MW410.41 g/mol
LogP2.73
Rot. Bonds5

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

5-fluoro-1-methyl-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxylic acid (PubChem CID 58483836) has the molecular formula C20H19FN6O3 and a molecular weight of 410.41 g/mol. Its IUPAC name is 5-fluoro-1-methyl-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-1-methyl-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxylic acid
PubChem CID58483836
Molecular FormulaC20H19FN6O3
Molecular Weight410.41 g/mol
Exact Mass410.15
IUPAC Name5-fluoro-1-methyl-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(OC[C@H]2CCCN2c2ncnc3nc[nH]c23)c2cc(F)ccc21
InChIInChI=1S/C20H19FN6O3/c1-26-14-5-4-11(21)7-13(14)17(16(26)20(28)29)30-8-12-3-2-6-27(12)19-15-18(23-9-22-15)24-10-25-19/h4-5,7,9-10,12H,2-3,6,8H2,1H3,(H,28,29)(H,22,23,24,25)/t12-/m1/s1
InChIKeyUCYCWPWWZBFKNN-GFCCVEGCSA-N
XLogP2.73
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-methyl-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxylic acid?
The IUPAC name of 5-fluoro-1-methyl-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxylic acid (CID 58483836) is 5-fluoro-1-methyl-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxylic acid.
What is the SMILES notation for 5-fluoro-1-methyl-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxylic acid?
The canonical SMILES for 5-fluoro-1-methyl-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxylic acid is Cn1c(C(=O)O)c(OC[C@H]2CCCN2c2ncnc3nc[nH]c23)c2cc(F)ccc21.
What is the InChIKey of 5-fluoro-1-methyl-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxylic acid?
The InChIKey is UCYCWPWWZBFKNN-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H19FN6O3/c1-26-14-5-4-11(21)7-13(14)17(16(26)20(28)29)30-8-12-3-2-6-27(12)19-15-18(23-9-22-15)24-10-25-19/h4-5,7,9-10,12H,2-3,6,8H2,1H3,(H,28,29)(H,22,23,24,25)/t12-/m1/s1.
What are the key properties of 5-fluoro-1-methyl-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxylic acid?
5-fluoro-1-methyl-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxylic acid has a molecular weight of 410.41 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-methyl-3-[[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methoxy]indole-2-carboxylic acid is sourced from PubChem (CID 58483836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).