7-propan-2-yl-1-(pyrimidin-2-ylmethyl)indole-2-carboxylic acid

C17H17N3O2 — CID 159080426

IUPAC7-propan-2-yl-1-(pyrimidin-2-ylmethyl)indole-2-carboxylic acid
SMILESCC(C)c1cccc2cc(C(=O)O)n(Cc3ncccn3)c12
InChIInChI=1S/C17H17N3O2/c1-11(2)13-6-3-5-12-9-14(17(21)22)20(16(12)13)10-15-18-7-4-8-19-15/h3-9,11H,10H2,1-2H3,(H,21,22)
InChIKeyLFZBNIDYLRXCHB-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.30
Rot. Bonds4

About 7-propan-2-yl-1-(pyrimidin-2-ylmethyl)indole-2-carboxylic acid

7-propan-2-yl-1-(pyrimidin-2-ylmethyl)indole-2-carboxylic acid (PubChem CID 159080426) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 7-propan-2-yl-1-(pyrimidin-2-ylmethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name7-propan-2-yl-1-(pyrimidin-2-ylmethyl)indole-2-carboxylic acid
PubChem CID159080426
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name7-propan-2-yl-1-(pyrimidin-2-ylmethyl)indole-2-carboxylic acid
SMILESCC(C)c1cccc2cc(C(=O)O)n(Cc3ncccn3)c12
InChIInChI=1S/C17H17N3O2/c1-11(2)13-6-3-5-12-9-14(17(21)22)20(16(12)13)10-15-18-7-4-8-19-15/h3-9,11H,10H2,1-2H3,(H,21,22)
InChIKeyLFZBNIDYLRXCHB-UHFFFAOYSA-N
XLogP3.30
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-propan-2-yl-1-(pyrimidin-2-ylmethyl)indole-2-carboxylic acid?
The IUPAC name of 7-propan-2-yl-1-(pyrimidin-2-ylmethyl)indole-2-carboxylic acid (CID 159080426) is 7-propan-2-yl-1-(pyrimidin-2-ylmethyl)indole-2-carboxylic acid.
What is the SMILES notation for 7-propan-2-yl-1-(pyrimidin-2-ylmethyl)indole-2-carboxylic acid?
The canonical SMILES for 7-propan-2-yl-1-(pyrimidin-2-ylmethyl)indole-2-carboxylic acid is CC(C)c1cccc2cc(C(=O)O)n(Cc3ncccn3)c12.
What is the InChIKey of 7-propan-2-yl-1-(pyrimidin-2-ylmethyl)indole-2-carboxylic acid?
The InChIKey is LFZBNIDYLRXCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-11(2)13-6-3-5-12-9-14(17(21)22)20(16(12)13)10-15-18-7-4-8-19-15/h3-9,11H,10H2,1-2H3,(H,21,22).
What are the key properties of 7-propan-2-yl-1-(pyrimidin-2-ylmethyl)indole-2-carboxylic acid?
7-propan-2-yl-1-(pyrimidin-2-ylmethyl)indole-2-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-propan-2-yl-1-(pyrimidin-2-ylmethyl)indole-2-carboxylic acid is sourced from PubChem (CID 159080426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).