2-[1-[[1-(difluoromethyl)-6-oxo-2,5-dihydropyridin-3-yl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid

C19H20F2N2O4 — CID 52946122

IUPAC2-[1-[[1-(difluoromethyl)-6-oxo-2,5-dihydropyridin-3-yl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(C)n2CC1=CCC(=O)N(C(F)F)C1
InChIInChI=1S/C19H20F2N2O4/c1-11-14(8-18(25)26)15-7-13(27-2)4-5-16(15)22(11)9-12-3-6-17(24)23(10-12)19(20)21/h3-5,7,19H,6,8-10H2,1-2H3,(H,25,26)
InChIKeyGNBHWNYDHWBHQP-UHFFFAOYSA-N
MW378.38 g/mol
LogP2.97
Rot. Bonds6

About 2-[1-[[1-(difluoromethyl)-6-oxo-2,5-dihydropyridin-3-yl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid

2-[1-[[1-(difluoromethyl)-6-oxo-2,5-dihydropyridin-3-yl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid (PubChem CID 52946122) has the molecular formula C19H20F2N2O4 and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-[1-[[1-(difluoromethyl)-6-oxo-2,5-dihydropyridin-3-yl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[1-(difluoromethyl)-6-oxo-2,5-dihydropyridin-3-yl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid
PubChem CID52946122
Molecular FormulaC19H20F2N2O4
Molecular Weight378.38 g/mol
Exact Mass378.14
IUPAC Name2-[1-[[1-(difluoromethyl)-6-oxo-2,5-dihydropyridin-3-yl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(C)n2CC1=CCC(=O)N(C(F)F)C1
InChIInChI=1S/C19H20F2N2O4/c1-11-14(8-18(25)26)15-7-13(27-2)4-5-16(15)22(11)9-12-3-6-17(24)23(10-12)19(20)21/h3-5,7,19H,6,8-10H2,1-2H3,(H,25,26)
InChIKeyGNBHWNYDHWBHQP-UHFFFAOYSA-N
XLogP2.97
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-[[1-(difluoromethyl)-6-oxo-2,5-dihydropyridin-3-yl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-(difluoromethyl)-6-oxo-2,5-dihydropyridin-3-yl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-[[1-(difluoromethyl)-6-oxo-2,5-dihydropyridin-3-yl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid (CID 52946122) is 2-[1-[[1-(difluoromethyl)-6-oxo-2,5-dihydropyridin-3-yl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[[1-(difluoromethyl)-6-oxo-2,5-dihydropyridin-3-yl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[[1-(difluoromethyl)-6-oxo-2,5-dihydropyridin-3-yl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid is COc1ccc2c(c1)c(CC(=O)O)c(C)n2CC1=CCC(=O)N(C(F)F)C1.
What is the InChIKey of 2-[1-[[1-(difluoromethyl)-6-oxo-2,5-dihydropyridin-3-yl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
The InChIKey is GNBHWNYDHWBHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O4/c1-11-14(8-18(25)26)15-7-13(27-2)4-5-16(15)22(11)9-12-3-6-17(24)23(10-12)19(20)21/h3-5,7,19H,6,8-10H2,1-2H3,(H,25,26).
What are the key properties of 2-[1-[[1-(difluoromethyl)-6-oxo-2,5-dihydropyridin-3-yl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid?
2-[1-[[1-(difluoromethyl)-6-oxo-2,5-dihydropyridin-3-yl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid has a molecular weight of 378.38 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-(difluoromethyl)-6-oxo-2,5-dihydropyridin-3-yl]methyl]-5-methoxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 52946122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).