2-[[7-(cyclohexen-1-yl)-1-methylindol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid

C25H26N2O2 — CID 158294578

IUPAC2-[[7-(cyclohexen-1-yl)-1-methylindol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid
SMILESCn1ccc2cc(Cc3ncc(C4CC4)cc3C(=O)O)cc(C3=CCCCC3)c21
InChIInChI=1S/C25H26N2O2/c1-27-10-9-19-11-16(12-21(24(19)27)18-5-3-2-4-6-18)13-23-22(25(28)29)14-20(15-26-23)17-7-8-17/h5,9-12,14-15,17H,2-4,6-8,13H2,1H3,(H,28,29)
InChIKeyGLTFKVBMZQAJII-UHFFFAOYSA-N
MW386.50 g/mol
LogP5.70
Rot. Bonds5

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

2-[[7-(cyclohexen-1-yl)-1-methylindol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid (PubChem CID 158294578) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-[[7-(cyclohexen-1-yl)-1-methylindol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[7-(cyclohexen-1-yl)-1-methylindol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid
PubChem CID158294578
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name2-[[7-(cyclohexen-1-yl)-1-methylindol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid
SMILESCn1ccc2cc(Cc3ncc(C4CC4)cc3C(=O)O)cc(C3=CCCCC3)c21
InChIInChI=1S/C25H26N2O2/c1-27-10-9-19-11-16(12-21(24(19)27)18-5-3-2-4-6-18)13-23-22(25(28)29)14-20(15-26-23)17-7-8-17/h5,9-12,14-15,17H,2-4,6-8,13H2,1H3,(H,28,29)
InChIKeyGLTFKVBMZQAJII-UHFFFAOYSA-N
XLogP5.70
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.50
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(cyclohexen-1-yl)-1-methylindol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid?
The IUPAC name of 2-[[7-(cyclohexen-1-yl)-1-methylindol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid (CID 158294578) is 2-[[7-(cyclohexen-1-yl)-1-methylindol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[7-(cyclohexen-1-yl)-1-methylindol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[[7-(cyclohexen-1-yl)-1-methylindol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid is Cn1ccc2cc(Cc3ncc(C4CC4)cc3C(=O)O)cc(C3=CCCCC3)c21.
What is the InChIKey of 2-[[7-(cyclohexen-1-yl)-1-methylindol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid?
The InChIKey is GLTFKVBMZQAJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-27-10-9-19-11-16(12-21(24(19)27)18-5-3-2-4-6-18)13-23-22(25(28)29)14-20(15-26-23)17-7-8-17/h5,9-12,14-15,17H,2-4,6-8,13H2,1H3,(H,28,29).
What are the key properties of 2-[[7-(cyclohexen-1-yl)-1-methylindol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid?
2-[[7-(cyclohexen-1-yl)-1-methylindol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid has a molecular weight of 386.50 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(cyclohexen-1-yl)-1-methylindol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid is sourced from PubChem (CID 158294578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).