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

C26H21N3O2 — CID 160631724

IUPAC2-[[3-(3-cyanophenyl)-1-methylindol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid
SMILESCn1cc(-c2cccc(C#N)c2)c2cc(Cc3ncc(C4CC4)cc3C(=O)O)ccc21
InChIInChI=1S/C26H21N3O2/c1-29-15-23(19-4-2-3-17(9-19)13-27)21-10-16(5-8-25(21)29)11-24-22(26(30)31)12-20(14-28-24)18-6-7-18/h2-5,8-10,12,14-15,18H,6-7,11H2,1H3,(H,30,31)
InChIKeyUXRFAGDOYQXOOK-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.28
Rot. Bonds5

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

2-[[3-(3-cyanophenyl)-1-methylindol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid (PubChem CID 160631724) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[[3-(3-cyanophenyl)-1-methylindol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(3-cyanophenyl)-1-methylindol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid
PubChem CID160631724
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC Name2-[[3-(3-cyanophenyl)-1-methylindol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid
SMILESCn1cc(-c2cccc(C#N)c2)c2cc(Cc3ncc(C4CC4)cc3C(=O)O)ccc21
InChIInChI=1S/C26H21N3O2/c1-29-15-23(19-4-2-3-17(9-19)13-27)21-10-16(5-8-25(21)29)11-24-22(26(30)31)12-20(14-28-24)18-6-7-18/h2-5,8-10,12,14-15,18H,6-7,11H2,1H3,(H,30,31)
InChIKeyUXRFAGDOYQXOOK-UHFFFAOYSA-N
XLogP5.28
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-cyanophenyl)-1-methylindol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid?
The IUPAC name of 2-[[3-(3-cyanophenyl)-1-methylindol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid (CID 160631724) is 2-[[3-(3-cyanophenyl)-1-methylindol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[3-(3-cyanophenyl)-1-methylindol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[[3-(3-cyanophenyl)-1-methylindol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid is Cn1cc(-c2cccc(C#N)c2)c2cc(Cc3ncc(C4CC4)cc3C(=O)O)ccc21.
What is the InChIKey of 2-[[3-(3-cyanophenyl)-1-methylindol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid?
The InChIKey is UXRFAGDOYQXOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2/c1-29-15-23(19-4-2-3-17(9-19)13-27)21-10-16(5-8-25(21)29)11-24-22(26(30)31)12-20(14-28-24)18-6-7-18/h2-5,8-10,12,14-15,18H,6-7,11H2,1H3,(H,30,31).
What are the key properties of 2-[[3-(3-cyanophenyl)-1-methylindol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid?
2-[[3-(3-cyanophenyl)-1-methylindol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid has a molecular weight of 407.47 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-cyanophenyl)-1-methylindol-5-yl]methyl]-5-cyclopropylpyridine-3-carboxylic acid is sourced from PubChem (CID 160631724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).