2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid

C19H23F3N2O2 — CID 126648800

IUPAC2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
SMILESCc1c(C(=O)O)c2ccccc2n1[C@H](C)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C19H23F3N2O2/c1-12(14-7-9-23(10-8-14)11-19(20,21)22)24-13(2)17(18(25)26)15-5-3-4-6-16(15)24/h3-6,12,14H,7-11H2,1-2H3,(H,25,26)/t12-/m1/s1
InChIKeyWTYJXGZYJPHADU-GFCCVEGCSA-N
MW368.40 g/mol
LogP4.48
Rot. Bonds4

About 2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid

2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid (PubChem CID 126648800) has the molecular formula C19H23F3N2O2 and a molecular weight of 368.40 g/mol. Its IUPAC name is 2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
PubChem CID126648800
Molecular FormulaC19H23F3N2O2
Molecular Weight368.40 g/mol
Exact Mass368.17
IUPAC Name2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
SMILESCc1c(C(=O)O)c2ccccc2n1[C@H](C)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C19H23F3N2O2/c1-12(14-7-9-23(10-8-14)11-19(20,21)22)24-13(2)17(18(25)26)15-5-3-4-6-16(15)24/h3-6,12,14H,7-11H2,1-2H3,(H,25,26)/t12-/m1/s1
InChIKeyWTYJXGZYJPHADU-GFCCVEGCSA-N
XLogP4.48
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid?
The IUPAC name of 2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid (CID 126648800) is 2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid is Cc1c(C(=O)O)c2ccccc2n1[C@H](C)C1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid?
The InChIKey is WTYJXGZYJPHADU-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H23F3N2O2/c1-12(14-7-9-23(10-8-14)11-19(20,21)22)24-13(2)17(18(25)26)15-5-3-4-6-16(15)24/h3-6,12,14H,7-11H2,1-2H3,(H,25,26)/t12-/m1/s1.
What are the key properties of 2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid?
2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid has a molecular weight of 368.40 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid is sourced from PubChem (CID 126648800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).