methyl 5-[(2,5-difluorophenyl)methyl]-7-(2-methoxy-1,2,3,4-tetrahydropyridin-3-yl)-2,3-dihydrofuro[2,3-f]indole-6-carboxylate

C25H24F2N2O4 — CID 163457102

IUPACmethyl 5-[(2,5-difluorophenyl)methyl]-7-(2-methoxy-1,2,3,4-tetrahydropyridin-3-yl)-2,3-dihydrofuro[2,3-f]indole-6-carboxylate
SMILESCOC(=O)c1c(C2CC=CNC2OC)c2cc3c(cc2n1Cc1cc(F)ccc1F)CCO3
InChIInChI=1S/C25H24F2N2O4/c1-31-24-17(4-3-8-28-24)22-18-12-21-14(7-9-33-21)11-20(18)29(23(22)25(30)32-2)13-15-10-16(26)5-6-19(15)27/h3,5-6,8,10-12,17,24,28H,4,7,9,13H2,1-2H3
InChIKeyBLJWICSVTBBEOP-UHFFFAOYSA-N
MW454.47 g/mol
LogP4.25
Rot. Bonds5

About methyl 5-[(2,5-difluorophenyl)methyl]-7-(2-methoxy-1,2,3,4-tetrahydropyridin-3-yl)-2,3-dihydrofuro[2,3-f]indole-6-carboxylate

methyl 5-[(2,5-difluorophenyl)methyl]-7-(2-methoxy-1,2,3,4-tetrahydropyridin-3-yl)-2,3-dihydrofuro[2,3-f]indole-6-carboxylate (PubChem CID 163457102) has the molecular formula C25H24F2N2O4 and a molecular weight of 454.47 g/mol. Its IUPAC name is methyl 5-[(2,5-difluorophenyl)methyl]-7-(2-methoxy-1,2,3,4-tetrahydropyridin-3-yl)-2,3-dihydrofuro[2,3-f]indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2,5-difluorophenyl)methyl]-7-(2-methoxy-1,2,3,4-tetrahydropyridin-3-yl)-2,3-dihydrofuro[2,3-f]indole-6-carboxylate
PubChem CID163457102
Molecular FormulaC25H24F2N2O4
Molecular Weight454.47 g/mol
Exact Mass454.17
IUPAC Namemethyl 5-[(2,5-difluorophenyl)methyl]-7-(2-methoxy-1,2,3,4-tetrahydropyridin-3-yl)-2,3-dihydrofuro[2,3-f]indole-6-carboxylate
SMILESCOC(=O)c1c(C2CC=CNC2OC)c2cc3c(cc2n1Cc1cc(F)ccc1F)CCO3
InChIInChI=1S/C25H24F2N2O4/c1-31-24-17(4-3-8-28-24)22-18-12-21-14(7-9-33-21)11-20(18)29(23(22)25(30)32-2)13-15-10-16(26)5-6-19(15)27/h3,5-6,8,10-12,17,24,28H,4,7,9,13H2,1-2H3
InChIKeyBLJWICSVTBBEOP-UHFFFAOYSA-N
XLogP4.25
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[(2,5-difluorophenyl)methyl]-7-(2-methoxy-1,2,3,4-tetrahydropyridin-3-yl)-2,3-dihydrofuro[2,3-f]indole-6-carboxylate with MolForge

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Related Compounds

3-[5-[(2,5-difluorophenyl)methyl]-6-(2-methylsulfonylacetyl)-2,3-dihydrofuro[2,3-f]indol-7-yl]-1H-pyridin-2-one
CID 59622975
7-[(2,5-difluorophenyl)methyl]-9-(2-methoxy-3-pyridinyl)-2,3-dihydro-[1,4]dioxino[2,3-e]indole-8-carboxylic acid
CID 59434770
methyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-hydroxyindole-2-carboxylate
CID 146173969
methyl 1-[(4-chlorophenyl)methyl]-5-fluoro-3-methylindole-2-carboxylate
CID 15678784
6-[(2,5-difluorophenyl)methyl]-8-(2-methoxy-1,2-dihydropyridin-3-yl)thieno[2,3-e]indole-7-carboxylic acid
CID 59283559
1-[(2,5-difluorophenyl)methyl]-N-methylsulfonyl-3-(2-oxo-1H-pyridin-3-yl)-6,7-dihydro-5H-cyclopenta[f]indole-2-carboxamide
CID 25167972
1-[(2,5-difluorophenyl)methyl]-5-[(1S,2R)-2-methylcyclopropyl]-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxylic acid
CID 163611991
methyl 1-[(2,5-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate
CID 95921264
1-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)propan-2-one
CID 117284367
ethyl 1-[(2,5-difluorophenyl)methyl]-3-(2-methoxy-3-pyridinyl)-5-[(Z)-prop-1-enyl]indole-2-carboxylate
CID 58132497
methyl 1-[(2,5-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730829
(2,5-difluorophenyl)methyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate
CID 69140938

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,5-difluorophenyl)methyl]-7-(2-methoxy-1,2,3,4-tetrahydropyridin-3-yl)-2,3-dihydrofuro[2,3-f]indole-6-carboxylate?
The IUPAC name of methyl 5-[(2,5-difluorophenyl)methyl]-7-(2-methoxy-1,2,3,4-tetrahydropyridin-3-yl)-2,3-dihydrofuro[2,3-f]indole-6-carboxylate (CID 163457102) is methyl 5-[(2,5-difluorophenyl)methyl]-7-(2-methoxy-1,2,3,4-tetrahydropyridin-3-yl)-2,3-dihydrofuro[2,3-f]indole-6-carboxylate.
What is the SMILES notation for methyl 5-[(2,5-difluorophenyl)methyl]-7-(2-methoxy-1,2,3,4-tetrahydropyridin-3-yl)-2,3-dihydrofuro[2,3-f]indole-6-carboxylate?
The canonical SMILES for methyl 5-[(2,5-difluorophenyl)methyl]-7-(2-methoxy-1,2,3,4-tetrahydropyridin-3-yl)-2,3-dihydrofuro[2,3-f]indole-6-carboxylate is COC(=O)c1c(C2CC=CNC2OC)c2cc3c(cc2n1Cc1cc(F)ccc1F)CCO3.
What is the InChIKey of methyl 5-[(2,5-difluorophenyl)methyl]-7-(2-methoxy-1,2,3,4-tetrahydropyridin-3-yl)-2,3-dihydrofuro[2,3-f]indole-6-carboxylate?
The InChIKey is BLJWICSVTBBEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N2O4/c1-31-24-17(4-3-8-28-24)22-18-12-21-14(7-9-33-21)11-20(18)29(23(22)25(30)32-2)13-15-10-16(26)5-6-19(15)27/h3,5-6,8,10-12,17,24,28H,4,7,9,13H2,1-2H3.
What are the key properties of methyl 5-[(2,5-difluorophenyl)methyl]-7-(2-methoxy-1,2,3,4-tetrahydropyridin-3-yl)-2,3-dihydrofuro[2,3-f]indole-6-carboxylate?
methyl 5-[(2,5-difluorophenyl)methyl]-7-(2-methoxy-1,2,3,4-tetrahydropyridin-3-yl)-2,3-dihydrofuro[2,3-f]indole-6-carboxylate has a molecular weight of 454.47 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,5-difluorophenyl)methyl]-7-(2-methoxy-1,2,3,4-tetrahydropyridin-3-yl)-2,3-dihydrofuro[2,3-f]indole-6-carboxylate is sourced from PubChem (CID 163457102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).