7-chloro-2-[1-[2-[9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]indol-6-yl]-3H-isoindol-1-one

C31H33ClF2N4O2 — CID 46897243

IUPAC7-chloro-2-[1-[2-[9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]indol-6-yl]-3H-isoindol-1-one
SMILESO=C(Cn1ccc2ccc(N3Cc4cccc(Cl)c4C3=O)cc21)N1CCC2(CCC(N3CC(F)(F)C3)CC2)CC1
InChIInChI=1S/C31H33ClF2N4O2/c32-25-3-1-2-22-17-38(29(40)28(22)25)24-5-4-21-8-13-36(26(21)16-24)18-27(39)35-14-11-30(12-15-35)9-6-23(7-10-30)37-19-31(33,34)20-37/h1-5,8,13,16,23H,6-7,9-12,14-15,17-20H2
InChIKeyQWYOKZQNUMYTOP-UHFFFAOYSA-N
MW567.08 g/mol
LogP5.96
Rot. Bonds4

About 7-chloro-2-[1-[2-[9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]indol-6-yl]-3H-isoindol-1-one

7-chloro-2-[1-[2-[9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]indol-6-yl]-3H-isoindol-1-one (PubChem CID 46897243) has the molecular formula C31H33ClF2N4O2 and a molecular weight of 567.08 g/mol. Its IUPAC name is 7-chloro-2-[1-[2-[9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]indol-6-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name7-chloro-2-[1-[2-[9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]indol-6-yl]-3H-isoindol-1-one
PubChem CID46897243
Molecular FormulaC31H33ClF2N4O2
Molecular Weight567.08 g/mol
Exact Mass566.23
IUPAC Name7-chloro-2-[1-[2-[9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]indol-6-yl]-3H-isoindol-1-one
SMILESO=C(Cn1ccc2ccc(N3Cc4cccc(Cl)c4C3=O)cc21)N1CCC2(CCC(N3CC(F)(F)C3)CC2)CC1
InChIInChI=1S/C31H33ClF2N4O2/c32-25-3-1-2-22-17-38(29(40)28(22)25)24-5-4-21-8-13-36(26(21)16-24)18-27(39)35-14-11-30(12-15-35)9-6-23(7-10-30)37-19-31(33,34)20-37/h1-5,8,13,16,23H,6-7,9-12,14-15,17-20H2
InChIKeyQWYOKZQNUMYTOP-UHFFFAOYSA-N
XLogP5.96
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.08
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-chloro-2-[1-[2-[9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]indol-6-yl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[1-[2-[9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]indol-6-yl]-3H-isoindol-1-one?
The IUPAC name of 7-chloro-2-[1-[2-[9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]indol-6-yl]-3H-isoindol-1-one (CID 46897243) is 7-chloro-2-[1-[2-[9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]indol-6-yl]-3H-isoindol-1-one.
What is the SMILES notation for 7-chloro-2-[1-[2-[9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]indol-6-yl]-3H-isoindol-1-one?
The canonical SMILES for 7-chloro-2-[1-[2-[9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]indol-6-yl]-3H-isoindol-1-one is O=C(Cn1ccc2ccc(N3Cc4cccc(Cl)c4C3=O)cc21)N1CCC2(CCC(N3CC(F)(F)C3)CC2)CC1.
What is the InChIKey of 7-chloro-2-[1-[2-[9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]indol-6-yl]-3H-isoindol-1-one?
The InChIKey is QWYOKZQNUMYTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF2N4O2/c32-25-3-1-2-22-17-38(29(40)28(22)25)24-5-4-21-8-13-36(26(21)16-24)18-27(39)35-14-11-30(12-15-35)9-6-23(7-10-30)37-19-31(33,34)20-37/h1-5,8,13,16,23H,6-7,9-12,14-15,17-20H2.
What are the key properties of 7-chloro-2-[1-[2-[9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]indol-6-yl]-3H-isoindol-1-one?
7-chloro-2-[1-[2-[9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]indol-6-yl]-3H-isoindol-1-one has a molecular weight of 567.08 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[1-[2-[9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecan-3-yl]-2-oxoethyl]indol-6-yl]-3H-isoindol-1-one is sourced from PubChem (CID 46897243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).