2-[(Z)-2-[[5-[2-(azetidin-1-yl)-2-oxoethyl]indol-1-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione

C25H22FN3O3 — CID 154989146

IUPAC2-[(Z)-2-[[5-[2-(azetidin-1-yl)-2-oxoethyl]indol-1-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione
SMILESO=C(Cc1ccc2c(ccn2C/C(=C/F)CN2C(=O)c3ccccc3C2=O)c1)N1CCC1
InChIInChI=1S/C25H22FN3O3/c26-14-18(16-29-24(31)20-4-1-2-5-21(20)25(29)32)15-28-11-8-19-12-17(6-7-22(19)28)13-23(30)27-9-3-10-27/h1-2,4-8,11-12,14H,3,9-10,13,15-16H2/b18-14-
InChIKeyBBGHWXARPCIQQR-JXAWBTAJSA-N
MW431.47 g/mol
LogP3.57
Rot. Bonds6

About 2-[(Z)-2-[[5-[2-(azetidin-1-yl)-2-oxoethyl]indol-1-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione

2-[(Z)-2-[[5-[2-(azetidin-1-yl)-2-oxoethyl]indol-1-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione (PubChem CID 154989146) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-[(Z)-2-[[5-[2-(azetidin-1-yl)-2-oxoethyl]indol-1-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(Z)-2-[[5-[2-(azetidin-1-yl)-2-oxoethyl]indol-1-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione
PubChem CID154989146
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Name2-[(Z)-2-[[5-[2-(azetidin-1-yl)-2-oxoethyl]indol-1-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione
SMILESO=C(Cc1ccc2c(ccn2C/C(=C/F)CN2C(=O)c3ccccc3C2=O)c1)N1CCC1
InChIInChI=1S/C25H22FN3O3/c26-14-18(16-29-24(31)20-4-1-2-5-21(20)25(29)32)15-28-11-8-19-12-17(6-7-22(19)28)13-23(30)27-9-3-10-27/h1-2,4-8,11-12,14H,3,9-10,13,15-16H2/b18-14-
InChIKeyBBGHWXARPCIQQR-JXAWBTAJSA-N
XLogP3.57
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-[[5-[2-(azetidin-1-yl)-2-oxoethyl]indol-1-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(Z)-2-[[5-[2-(azetidin-1-yl)-2-oxoethyl]indol-1-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione (CID 154989146) is 2-[(Z)-2-[[5-[2-(azetidin-1-yl)-2-oxoethyl]indol-1-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(Z)-2-[[5-[2-(azetidin-1-yl)-2-oxoethyl]indol-1-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(Z)-2-[[5-[2-(azetidin-1-yl)-2-oxoethyl]indol-1-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione is O=C(Cc1ccc2c(ccn2C/C(=C/F)CN2C(=O)c3ccccc3C2=O)c1)N1CCC1.
What is the InChIKey of 2-[(Z)-2-[[5-[2-(azetidin-1-yl)-2-oxoethyl]indol-1-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione?
The InChIKey is BBGHWXARPCIQQR-JXAWBTAJSA-N. The full InChI is InChI=1S/C25H22FN3O3/c26-14-18(16-29-24(31)20-4-1-2-5-21(20)25(29)32)15-28-11-8-19-12-17(6-7-22(19)28)13-23(30)27-9-3-10-27/h1-2,4-8,11-12,14H,3,9-10,13,15-16H2/b18-14-.
What are the key properties of 2-[(Z)-2-[[5-[2-(azetidin-1-yl)-2-oxoethyl]indol-1-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione?
2-[(Z)-2-[[5-[2-(azetidin-1-yl)-2-oxoethyl]indol-1-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione has a molecular weight of 431.47 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-[[5-[2-(azetidin-1-yl)-2-oxoethyl]indol-1-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione is sourced from PubChem (CID 154989146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).