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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Related Compounds

2-[(Z)-2-[[5-(azetidine-1-carbonyl)indol-1-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione;azetidin-1-yl(1H-indol-5-yl)methanone;2-[(E)-2-(bromomethyl)-3-fluoroprop-2-enyl]isoindole-1,3-dione
CID 163636557
[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]indol-5-yl]-(4-methoxy-4-methylpiperidin-1-yl)methanone;2-[(Z)-3-fluoro-2-[[5-(4-methoxy-4-methylpiperidine-1-carbonyl)indol-1-yl]methyl]prop-2-enyl]isoindole-1,3-dione;hydrochloride
CID 163949866
[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]indol-5-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 154637486
2-[3-fluoro-2-[[5-(pyrrolidine-1-carbonyl)-2,3-dihydroindol-1-yl]methyl]prop-2-enyl]isoindole-1,3-dione
CID 175039807
2-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108568401
2-indol-1-yl-1-pyrrolidin-1-ylethanone
CID 5191246
2-[(E)-3-fluoro-2-(iodomethyl)prop-2-enyl]isoindole-1,3-dione
CID 154989068
1-(4-acetyl-1,4-diazepan-1-yl)-2-naphthalen-2-ylethanone
CID 134061666
2-[1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 108544576
1-(4-acetyl-1,4-diazepan-1-yl)-2-indol-1-ylethanone
CID 56817791
2-[3-(5-ethylindol-1-yl)propyl]isoindole-1,3-dione
CID 110831237
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940

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).