2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid

C15H17F3N2O3 — CID 58443430

IUPAC2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(CN(C)C)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C15H17F3N2O3/c1-20(2)7-12-9(5-14(21)22)8-4-13(23-3)10(15(16,17)18)6-11(8)19-12/h4,6,19H,5,7H2,1-3H3,(H,21,22)
InChIKeyOLPNIXMGUMMKPD-UHFFFAOYSA-N
MW330.31 g/mol
LogP2.88
Rot. Bonds5

About 2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid

2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid (PubChem CID 58443430) has the molecular formula C15H17F3N2O3 and a molecular weight of 330.31 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid
PubChem CID58443430
Molecular FormulaC15H17F3N2O3
Molecular Weight330.31 g/mol
Exact Mass330.12
IUPAC Name2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid
SMILESCOc1cc2c(CC(=O)O)c(CN(C)C)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C15H17F3N2O3/c1-20(2)7-12-9(5-14(21)22)8-4-13(23-3)10(15(16,17)18)6-11(8)19-12/h4,6,19H,5,7H2,1-3H3,(H,21,22)
InChIKeyOLPNIXMGUMMKPD-UHFFFAOYSA-N
XLogP2.88
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid (CID 58443430) is 2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid is COc1cc2c(CC(=O)O)c(CN(C)C)[nH]c2cc1C(F)(F)F.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid?
The InChIKey is OLPNIXMGUMMKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O3/c1-20(2)7-12-9(5-14(21)22)8-4-13(23-3)10(15(16,17)18)6-11(8)19-12/h4,6,19H,5,7H2,1-3H3,(H,21,22).
What are the key properties of 2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid?
2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid has a molecular weight of 330.31 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]-5-methoxy-6-(trifluoromethyl)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 58443430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).