methyl 6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-2,3-dihydro-1H-indole-4-carboxylate

C20H21FN2O4 — CID 71131711

IUPACmethyl 6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-2,3-dihydro-1H-indole-4-carboxylate
SMILESCOC(=O)c1cc(F)cc2c1CC(c1ccc(CN(C)C(=O)OC)cc1)N2
InChIInChI=1S/C20H21FN2O4/c1-23(20(25)27-3)11-12-4-6-13(7-5-12)17-10-15-16(19(24)26-2)8-14(21)9-18(15)22-17/h4-9,17,22H,10-11H2,1-3H3
InChIKeyWOKKBWUTUVOCII-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.52
Rot. Bonds4

About methyl 6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-2,3-dihydro-1H-indole-4-carboxylate

methyl 6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-2,3-dihydro-1H-indole-4-carboxylate (PubChem CID 71131711) has the molecular formula C20H21FN2O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is methyl 6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-2,3-dihydro-1H-indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-2,3-dihydro-1H-indole-4-carboxylate
PubChem CID71131711
Molecular FormulaC20H21FN2O4
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC Namemethyl 6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-2,3-dihydro-1H-indole-4-carboxylate
SMILESCOC(=O)c1cc(F)cc2c1CC(c1ccc(CN(C)C(=O)OC)cc1)N2
InChIInChI=1S/C20H21FN2O4/c1-23(20(25)27-3)11-12-4-6-13(7-5-12)17-10-15-16(19(24)26-2)8-14(21)9-18(15)22-17/h4-9,17,22H,10-11H2,1-3H3
InChIKeyWOKKBWUTUVOCII-UHFFFAOYSA-N
XLogP3.52
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-2,3-dihydro-1H-indole-4-carboxylate?
The IUPAC name of methyl 6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-2,3-dihydro-1H-indole-4-carboxylate (CID 71131711) is methyl 6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-2,3-dihydro-1H-indole-4-carboxylate.
What is the SMILES notation for methyl 6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-2,3-dihydro-1H-indole-4-carboxylate?
The canonical SMILES for methyl 6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-2,3-dihydro-1H-indole-4-carboxylate is COC(=O)c1cc(F)cc2c1CC(c1ccc(CN(C)C(=O)OC)cc1)N2.
What is the InChIKey of methyl 6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-2,3-dihydro-1H-indole-4-carboxylate?
The InChIKey is WOKKBWUTUVOCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4/c1-23(20(25)27-3)11-12-4-6-13(7-5-12)17-10-15-16(19(24)26-2)8-14(21)9-18(15)22-17/h4-9,17,22H,10-11H2,1-3H3.
What are the key properties of methyl 6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-2,3-dihydro-1H-indole-4-carboxylate?
methyl 6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-2,3-dihydro-1H-indole-4-carboxylate has a molecular weight of 372.40 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-2-[4-[[methoxycarbonyl(methyl)amino]methyl]phenyl]-2,3-dihydro-1H-indole-4-carboxylate is sourced from PubChem (CID 71131711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).