2-[[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]-1H-indole-5-carboxylic acid

C19H18N6O2 — CID 118952958

IUPAC2-[[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c(CC3CCCN3c3ccnc4ncnn34)cc2c1
InChIInChI=1S/C19H18N6O2/c26-18(27)12-3-4-16-13(8-12)9-14(23-16)10-15-2-1-7-24(15)17-5-6-20-19-21-11-22-25(17)19/h3-6,8-9,11,15,23H,1-2,7,10H2,(H,26,27)
InChIKeyQJVDKYVLHUUCJB-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.52
Rot. Bonds4

About 2-[[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]-1H-indole-5-carboxylic acid

2-[[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]-1H-indole-5-carboxylic acid (PubChem CID 118952958) has the molecular formula C19H18N6O2 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-[[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]-1H-indole-5-carboxylic acid
PubChem CID118952958
Molecular FormulaC19H18N6O2
Molecular Weight362.39 g/mol
Exact Mass362.15
IUPAC Name2-[[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]-1H-indole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c(CC3CCCN3c3ccnc4ncnn34)cc2c1
InChIInChI=1S/C19H18N6O2/c26-18(27)12-3-4-16-13(8-12)9-14(23-16)10-15-2-1-7-24(15)17-5-6-20-19-21-11-22-25(17)19/h3-6,8-9,11,15,23H,1-2,7,10H2,(H,26,27)
InChIKeyQJVDKYVLHUUCJB-UHFFFAOYSA-N
XLogP2.52
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 2-[[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]-1H-indole-5-carboxylic acid (CID 118952958) is 2-[[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 2-[[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 2-[[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]-1H-indole-5-carboxylic acid is O=C(O)c1ccc2[nH]c(CC3CCCN3c3ccnc4ncnn34)cc2c1.
What is the InChIKey of 2-[[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]-1H-indole-5-carboxylic acid?
The InChIKey is QJVDKYVLHUUCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O2/c26-18(27)12-3-4-16-13(8-12)9-14(23-16)10-15-2-1-7-24(15)17-5-6-20-19-21-11-22-25(17)19/h3-6,8-9,11,15,23H,1-2,7,10H2,(H,26,27).
What are the key properties of 2-[[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]-1H-indole-5-carboxylic acid?
2-[[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]-1H-indole-5-carboxylic acid has a molecular weight of 362.39 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 118952958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).