6-chloro-5-[2-(dimethylamino)pyrimidin-5-yl]-1H-indole-3-carboxylic acid

C15H13ClN4O2 — CID 86698739

IUPAC6-chloro-5-[2-(dimethylamino)pyrimidin-5-yl]-1H-indole-3-carboxylic acid
SMILESCN(C)c1ncc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cn1
InChIInChI=1S/C15H13ClN4O2/c1-20(2)15-18-5-8(6-19-15)9-3-10-11(14(21)22)7-17-13(10)4-12(9)16/h3-7,17H,1-2H3,(H,21,22)
InChIKeyLUTPDSUMKRMXBH-UHFFFAOYSA-N
MW316.75 g/mol
LogP3.04
Rot. Bonds3

About 6-chloro-5-[2-(dimethylamino)pyrimidin-5-yl]-1H-indole-3-carboxylic acid

6-chloro-5-[2-(dimethylamino)pyrimidin-5-yl]-1H-indole-3-carboxylic acid (PubChem CID 86698739) has the molecular formula C15H13ClN4O2 and a molecular weight of 316.75 g/mol. Its IUPAC name is 6-chloro-5-[2-(dimethylamino)pyrimidin-5-yl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-[2-(dimethylamino)pyrimidin-5-yl]-1H-indole-3-carboxylic acid
PubChem CID86698739
Molecular FormulaC15H13ClN4O2
Molecular Weight316.75 g/mol
Exact Mass316.07
IUPAC Name6-chloro-5-[2-(dimethylamino)pyrimidin-5-yl]-1H-indole-3-carboxylic acid
SMILESCN(C)c1ncc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cn1
InChIInChI=1S/C15H13ClN4O2/c1-20(2)15-18-5-8(6-19-15)9-3-10-11(14(21)22)7-17-13(10)4-12(9)16/h3-7,17H,1-2H3,(H,21,22)
InChIKeyLUTPDSUMKRMXBH-UHFFFAOYSA-N
XLogP3.04
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.75
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[2-(dimethylamino)pyrimidin-5-yl]-1H-indole-3-carboxylic acid?
The IUPAC name of 6-chloro-5-[2-(dimethylamino)pyrimidin-5-yl]-1H-indole-3-carboxylic acid (CID 86698739) is 6-chloro-5-[2-(dimethylamino)pyrimidin-5-yl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 6-chloro-5-[2-(dimethylamino)pyrimidin-5-yl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 6-chloro-5-[2-(dimethylamino)pyrimidin-5-yl]-1H-indole-3-carboxylic acid is CN(C)c1ncc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cn1.
What is the InChIKey of 6-chloro-5-[2-(dimethylamino)pyrimidin-5-yl]-1H-indole-3-carboxylic acid?
The InChIKey is LUTPDSUMKRMXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O2/c1-20(2)15-18-5-8(6-19-15)9-3-10-11(14(21)22)7-17-13(10)4-12(9)16/h3-7,17H,1-2H3,(H,21,22).
What are the key properties of 6-chloro-5-[2-(dimethylamino)pyrimidin-5-yl]-1H-indole-3-carboxylic acid?
6-chloro-5-[2-(dimethylamino)pyrimidin-5-yl]-1H-indole-3-carboxylic acid has a molecular weight of 316.75 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[2-(dimethylamino)pyrimidin-5-yl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 86698739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).