(4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone

C16H23F2N3O2 — CID 70937817

IUPAC(4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone
SMILESCCOC1c2cc(C(=O)N3CCC(NC)C3)[nH]c2CCC1(F)F
InChIInChI=1S/C16H23F2N3O2/c1-3-23-14-11-8-13(20-12(11)4-6-16(14,17)18)15(22)21-7-5-10(9-21)19-2/h8,10,14,19-20H,3-7,9H2,1-2H3
InChIKeyXMBXAIVWXHBCPI-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.11
Rot. Bonds4

About (4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone

(4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone (PubChem CID 70937817) has the molecular formula C16H23F2N3O2 and a molecular weight of 327.38 g/mol. Its IUPAC name is (4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone
PubChem CID70937817
Molecular FormulaC16H23F2N3O2
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Name(4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone
SMILESCCOC1c2cc(C(=O)N3CCC(NC)C3)[nH]c2CCC1(F)F
InChIInChI=1S/C16H23F2N3O2/c1-3-23-14-11-8-13(20-12(11)4-6-16(14,17)18)15(22)21-7-5-10(9-21)19-2/h8,10,14,19-20H,3-7,9H2,1-2H3
InChIKeyXMBXAIVWXHBCPI-UHFFFAOYSA-N
XLogP2.11
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone (CID 70937817) is (4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone is CCOC1c2cc(C(=O)N3CCC(NC)C3)[nH]c2CCC1(F)F.
What is the InChIKey of (4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone?
The InChIKey is XMBXAIVWXHBCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O2/c1-3-23-14-11-8-13(20-12(11)4-6-16(14,17)18)15(22)21-7-5-10(9-21)19-2/h8,10,14,19-20H,3-7,9H2,1-2H3.
What are the key properties of (4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone?
(4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone has a molecular weight of 327.38 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70937817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).