tert-butyl 6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate

C18H21F2N3O2 — CID 121365254

IUPACtert-butyl 6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate
SMILESCn1cc(-c2cc3c(cc2C(F)F)N(C(=O)OC(C)(C)C)CC3)cn1
InChIInChI=1S/C18H21F2N3O2/c1-18(2,3)25-17(24)23-6-5-11-7-13(12-9-21-22(4)10-12)14(16(19)20)8-15(11)23/h7-10,16H,5-6H2,1-4H3
InChIKeyNAXCKBQRQOLDCH-UHFFFAOYSA-N
MW349.38 g/mol
LogP4.32
Rot. Bonds2

About tert-butyl 6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate

tert-butyl 6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate (PubChem CID 121365254) has the molecular formula C18H21F2N3O2 and a molecular weight of 349.38 g/mol. Its IUPAC name is tert-butyl 6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate
PubChem CID121365254
Molecular FormulaC18H21F2N3O2
Molecular Weight349.38 g/mol
Exact Mass349.16
IUPAC Nametert-butyl 6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate
SMILESCn1cc(-c2cc3c(cc2C(F)F)N(C(=O)OC(C)(C)C)CC3)cn1
InChIInChI=1S/C18H21F2N3O2/c1-18(2,3)25-17(24)23-6-5-11-7-13(12-9-21-22(4)10-12)14(16(19)20)8-15(11)23/h7-10,16H,5-6H2,1-4H3
InChIKeyNAXCKBQRQOLDCH-UHFFFAOYSA-N
XLogP4.32
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate (CID 121365254) is tert-butyl 6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate is Cn1cc(-c2cc3c(cc2C(F)F)N(C(=O)OC(C)(C)C)CC3)cn1.
What is the InChIKey of tert-butyl 6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate?
The InChIKey is NAXCKBQRQOLDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O2/c1-18(2,3)25-17(24)23-6-5-11-7-13(12-9-21-22(4)10-12)14(16(19)20)8-15(11)23/h7-10,16H,5-6H2,1-4H3.
What are the key properties of tert-butyl 6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate?
tert-butyl 6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate has a molecular weight of 349.38 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 121365254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).