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

C16H24ClF2N3O2 — CID 162336916

IUPAC(4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCCOC1c2cc(C(=O)N3CCC(NC)C3)[nH]c2CCC1(F)F.Cl
InChIInChI=1S/C16H23F2N3O2.ClH/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;1H
InChIKeyAJSMKPZRSGCFAJ-UHFFFAOYSA-N
MW363.84 g/mol
LogP2.53
Rot. Bonds4

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

(4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 162336916) has the molecular formula C16H24ClF2N3O2 and a molecular weight of 363.84 g/mol. Its IUPAC name is (4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
PubChem CID162336916
Molecular FormulaC16H24ClF2N3O2
Molecular Weight363.84 g/mol
Exact Mass363.15
IUPAC Name(4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCCOC1c2cc(C(=O)N3CCC(NC)C3)[nH]c2CCC1(F)F.Cl
InChIInChI=1S/C16H23F2N3O2.ClH/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;1H
InChIKeyAJSMKPZRSGCFAJ-UHFFFAOYSA-N
XLogP2.53
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.84
LogP ≤ 52.53
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;hydrochloride?
The IUPAC name of (4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride (CID 162336916) is (4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for (4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride is CCOC1c2cc(C(=O)N3CCC(NC)C3)[nH]c2CCC1(F)F.Cl.
What is the InChIKey of (4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is AJSMKPZRSGCFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O2.ClH/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;1H.
What are the key properties of (4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride?
(4-ethoxy-5,5-difluoro-1,4,6,7-tetrahydroindol-2-yl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 363.84 g/mol, XLogP of 2.53, 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;hydrochloride is sourced from PubChem (CID 162336916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).