methyl 6-[[6-(difluoromethoxy)-2-(1-methylcyclopropyl)-1H-indol-3-yl]methyl]pyridine-2-carboxylate

C21H20F2N2O3 — CID 144560017

IUPACmethyl 6-[[6-(difluoromethoxy)-2-(1-methylcyclopropyl)-1H-indol-3-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(Cc2c(C3(C)CC3)[nH]c3cc(OC(F)F)ccc23)n1
InChIInChI=1S/C21H20F2N2O3/c1-21(8-9-21)18-15(10-12-4-3-5-16(24-12)19(26)27-2)14-7-6-13(28-20(22)23)11-17(14)25-18/h3-7,11,20,25H,8-10H2,1-2H3
InChIKeyBLXDRAKIYUYOKQ-UHFFFAOYSA-N
MW386.40 g/mol
LogP4.59
Rot. Bonds6

About methyl 6-[[6-(difluoromethoxy)-2-(1-methylcyclopropyl)-1H-indol-3-yl]methyl]pyridine-2-carboxylate

methyl 6-[[6-(difluoromethoxy)-2-(1-methylcyclopropyl)-1H-indol-3-yl]methyl]pyridine-2-carboxylate (PubChem CID 144560017) has the molecular formula C21H20F2N2O3 and a molecular weight of 386.40 g/mol. Its IUPAC name is methyl 6-[[6-(difluoromethoxy)-2-(1-methylcyclopropyl)-1H-indol-3-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[6-(difluoromethoxy)-2-(1-methylcyclopropyl)-1H-indol-3-yl]methyl]pyridine-2-carboxylate
PubChem CID144560017
Molecular FormulaC21H20F2N2O3
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Namemethyl 6-[[6-(difluoromethoxy)-2-(1-methylcyclopropyl)-1H-indol-3-yl]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(Cc2c(C3(C)CC3)[nH]c3cc(OC(F)F)ccc23)n1
InChIInChI=1S/C21H20F2N2O3/c1-21(8-9-21)18-15(10-12-4-3-5-16(24-12)19(26)27-2)14-7-6-13(28-20(22)23)11-17(14)25-18/h3-7,11,20,25H,8-10H2,1-2H3
InChIKeyBLXDRAKIYUYOKQ-UHFFFAOYSA-N
XLogP4.59
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[6-(difluoromethoxy)-2-(1-methylcyclopropyl)-1H-indol-3-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[6-(difluoromethoxy)-2-(1-methylcyclopropyl)-1H-indol-3-yl]methyl]pyridine-2-carboxylate (CID 144560017) is methyl 6-[[6-(difluoromethoxy)-2-(1-methylcyclopropyl)-1H-indol-3-yl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[6-(difluoromethoxy)-2-(1-methylcyclopropyl)-1H-indol-3-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[6-(difluoromethoxy)-2-(1-methylcyclopropyl)-1H-indol-3-yl]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(Cc2c(C3(C)CC3)[nH]c3cc(OC(F)F)ccc23)n1.
What is the InChIKey of methyl 6-[[6-(difluoromethoxy)-2-(1-methylcyclopropyl)-1H-indol-3-yl]methyl]pyridine-2-carboxylate?
The InChIKey is BLXDRAKIYUYOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O3/c1-21(8-9-21)18-15(10-12-4-3-5-16(24-12)19(26)27-2)14-7-6-13(28-20(22)23)11-17(14)25-18/h3-7,11,20,25H,8-10H2,1-2H3.
What are the key properties of methyl 6-[[6-(difluoromethoxy)-2-(1-methylcyclopropyl)-1H-indol-3-yl]methyl]pyridine-2-carboxylate?
methyl 6-[[6-(difluoromethoxy)-2-(1-methylcyclopropyl)-1H-indol-3-yl]methyl]pyridine-2-carboxylate has a molecular weight of 386.40 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[6-(difluoromethoxy)-2-(1-methylcyclopropyl)-1H-indol-3-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 144560017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).