2-[[7-(2-chlorophenyl)-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid

C24H20ClN3O2 — CID 90152745

IUPAC2-[[7-(2-chlorophenyl)-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid
SMILESCn1ccc2cc(Nc3ncc(C4CC4)cc3C(=O)O)cc(-c3ccccc3Cl)c21
InChIInChI=1S/C24H20ClN3O2/c1-28-9-8-15-10-17(12-19(22(15)28)18-4-2-3-5-21(18)25)27-23-20(24(29)30)11-16(13-26-23)14-6-7-14/h2-5,8-14H,6-7H2,1H3,(H,26,27)(H,29,30)
InChIKeyYZKIESSZNLUXCU-UHFFFAOYSA-N
MW417.90 g/mol
LogP6.21
Rot. Bonds5

About 2-[[7-(2-chlorophenyl)-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid

2-[[7-(2-chlorophenyl)-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid (PubChem CID 90152745) has the molecular formula C24H20ClN3O2 and a molecular weight of 417.90 g/mol. Its IUPAC name is 2-[[7-(2-chlorophenyl)-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[7-(2-chlorophenyl)-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid
PubChem CID90152745
Molecular FormulaC24H20ClN3O2
Molecular Weight417.90 g/mol
Exact Mass417.12
IUPAC Name2-[[7-(2-chlorophenyl)-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid
SMILESCn1ccc2cc(Nc3ncc(C4CC4)cc3C(=O)O)cc(-c3ccccc3Cl)c21
InChIInChI=1S/C24H20ClN3O2/c1-28-9-8-15-10-17(12-19(22(15)28)18-4-2-3-5-21(18)25)27-23-20(24(29)30)11-16(13-26-23)14-6-7-14/h2-5,8-14H,6-7H2,1H3,(H,26,27)(H,29,30)
InChIKeyYZKIESSZNLUXCU-UHFFFAOYSA-N
XLogP6.21
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.90
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(2-chlorophenyl)-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid?
The IUPAC name of 2-[[7-(2-chlorophenyl)-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid (CID 90152745) is 2-[[7-(2-chlorophenyl)-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[7-(2-chlorophenyl)-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[[7-(2-chlorophenyl)-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid is Cn1ccc2cc(Nc3ncc(C4CC4)cc3C(=O)O)cc(-c3ccccc3Cl)c21.
What is the InChIKey of 2-[[7-(2-chlorophenyl)-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid?
The InChIKey is YZKIESSZNLUXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2/c1-28-9-8-15-10-17(12-19(22(15)28)18-4-2-3-5-21(18)25)27-23-20(24(29)30)11-16(13-26-23)14-6-7-14/h2-5,8-14H,6-7H2,1H3,(H,26,27)(H,29,30).
What are the key properties of 2-[[7-(2-chlorophenyl)-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid?
2-[[7-(2-chlorophenyl)-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid has a molecular weight of 417.90 g/mol, XLogP of 6.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(2-chlorophenyl)-1-methylindol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid is sourced from PubChem (CID 90152745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).