2-[1-[[1-(difluoromethyl)-2-oxo-4-pyridinyl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid

C19H18F2N2O4 — CID 52942809

IUPAC2-[1-[[1-(difluoromethyl)-2-oxo-4-pyridinyl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccn(C(F)F)c(=O)c1
InChIInChI=1S/C19H18F2N2O4/c1-11-14(9-18(25)26)15-8-13(27-2)3-4-16(15)23(11)10-12-5-6-22(19(20)21)17(24)7-12/h3-8,19H,9-10H2,1-2H3,(H,25,26)
InChIKeyRNMRGHIWLVUBOE-UHFFFAOYSA-N
MW376.36 g/mol
LogP3.19
Rot. Bonds6

About 2-[1-[[1-(difluoromethyl)-2-oxo-4-pyridinyl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid

2-[1-[[1-(difluoromethyl)-2-oxo-4-pyridinyl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid (PubChem CID 52942809) has the molecular formula C19H18F2N2O4 and a molecular weight of 376.36 g/mol. Its IUPAC name is 2-[1-[[1-(difluoromethyl)-2-oxo-4-pyridinyl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[1-(difluoromethyl)-2-oxo-4-pyridinyl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid
PubChem CID52942809
Molecular FormulaC19H18F2N2O4
Molecular Weight376.36 g/mol
Exact Mass376.12
IUPAC Name2-[1-[[1-(difluoromethyl)-2-oxo-4-pyridinyl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccn(C(F)F)c(=O)c1
InChIInChI=1S/C19H18F2N2O4/c1-11-14(9-18(25)26)15-8-13(27-2)3-4-16(15)23(11)10-12-5-6-22(19(20)21)17(24)7-12/h3-8,19H,9-10H2,1-2H3,(H,25,26)
InChIKeyRNMRGHIWLVUBOE-UHFFFAOYSA-N
XLogP3.19
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-[[1-(difluoromethyl)-2-oxo-4-pyridinyl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-[[1-(difluoromethyl)-2-oxo-4-pyridinyl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid (CID 52942809) is 2-[1-[[1-(difluoromethyl)-2-oxo-4-pyridinyl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[[1-(difluoromethyl)-2-oxo-4-pyridinyl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[[1-(difluoromethyl)-2-oxo-4-pyridinyl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid is COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccn(C(F)F)c(=O)c1.
What is the InChIKey of 2-[1-[[1-(difluoromethyl)-2-oxo-4-pyridinyl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
The InChIKey is RNMRGHIWLVUBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O4/c1-11-14(9-18(25)26)15-8-13(27-2)3-4-16(15)23(11)10-12-5-6-22(19(20)21)17(24)7-12/h3-8,19H,9-10H2,1-2H3,(H,25,26).
What are the key properties of 2-[1-[[1-(difluoromethyl)-2-oxo-4-pyridinyl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
2-[1-[[1-(difluoromethyl)-2-oxo-4-pyridinyl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid has a molecular weight of 376.36 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-(difluoromethyl)-2-oxo-4-pyridinyl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 52942809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).