5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid

C26H21F3N2O2 — CID 158572787

IUPAC5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid
SMILESCn1ccc2cc(Cc3ncc(C4CC4)cc3C(=O)O)cc(-c3ccc(C(F)(F)F)cc3)c21
InChIInChI=1S/C26H21F3N2O2/c1-31-9-8-18-10-15(12-23-22(25(32)33)13-19(14-30-23)16-2-3-16)11-21(24(18)31)17-4-6-20(7-5-17)26(27,28)29/h4-11,13-14,16H,2-3,12H2,1H3,(H,32,33)
InChIKeyHSHFQAYBWHGKDC-UHFFFAOYSA-N
MW450.46 g/mol
LogP6.43
Rot. Bonds5

About 5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid

5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 158572787) has the molecular formula C26H21F3N2O2 and a molecular weight of 450.46 g/mol. Its IUPAC name is 5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid
PubChem CID158572787
Molecular FormulaC26H21F3N2O2
Molecular Weight450.46 g/mol
Exact Mass450.16
IUPAC Name5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid
SMILESCn1ccc2cc(Cc3ncc(C4CC4)cc3C(=O)O)cc(-c3ccc(C(F)(F)F)cc3)c21
InChIInChI=1S/C26H21F3N2O2/c1-31-9-8-18-10-15(12-23-22(25(32)33)13-19(14-30-23)16-2-3-16)11-21(24(18)31)17-4-6-20(7-5-17)26(27,28)29/h4-11,13-14,16H,2-3,12H2,1H3,(H,32,33)
InChIKeyHSHFQAYBWHGKDC-UHFFFAOYSA-N
XLogP6.43
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid (CID 158572787) is 5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid is Cn1ccc2cc(Cc3ncc(C4CC4)cc3C(=O)O)cc(-c3ccc(C(F)(F)F)cc3)c21.
What is the InChIKey of 5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid?
The InChIKey is HSHFQAYBWHGKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O2/c1-31-9-8-18-10-15(12-23-22(25(32)33)13-19(14-30-23)16-2-3-16)11-21(24(18)31)17-4-6-20(7-5-17)26(27,28)29/h4-11,13-14,16H,2-3,12H2,1H3,(H,32,33).
What are the key properties of 5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid?
5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 450.46 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-[[1-methyl-7-[4-(trifluoromethyl)phenyl]indol-5-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 158572787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).