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

C48H41BrF2N6O6 — CID 163636557

IUPAC2-[(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
SMILESO=C(c1ccc2[nH]ccc2c1)N1CCC1.O=C(c1ccc2c(ccn2C/C(=C/F)CN2C(=O)c3ccccc3C2=O)c1)N1CCC1.O=C1c2ccccc2C(=O)N1C/C(=C\F)CBr
InChIInChI=1S/C24H20FN3O3.C12H9BrFNO2.C12H12N2O/c25-13-16(15-28-23(30)19-4-1-2-5-20(19)24(28)31)14-27-11-8-17-12-18(6-7-21(17)27)22(29)26-9-3-10-26;13-5-8(6-14)7-15-11(16)9-3-1-2-4-10(9)12(15)17;15-12(14-6-1-7-14)10-2-3-11-9(8-10)4-5-13-11/h1-2,4-8,11-13H,3,9-10,14-15H2;1-4,6H,5,7H2;2-5,8,13H,1,6-7H2/b16-13-;8-6-;
InChIKeyIAPOGXFZWUGHBH-VGWVJDAOSA-N
MW915.79 g/mol
LogP8.18
Rot. Bonds9

About 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

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 (PubChem CID 163636557) has the molecular formula C48H41BrF2N6O6 and a molecular weight of 915.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID163636557
Molecular FormulaC48H41BrF2N6O6
Molecular Weight915.79 g/mol
Exact Mass914.22
IUPAC Name2-[(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
SMILESO=C(c1ccc2[nH]ccc2c1)N1CCC1.O=C(c1ccc2c(ccn2C/C(=C/F)CN2C(=O)c3ccccc3C2=O)c1)N1CCC1.O=C1c2ccccc2C(=O)N1C/C(=C\F)CBr
InChIInChI=1S/C24H20FN3O3.C12H9BrFNO2.C12H12N2O/c25-13-16(15-28-23(30)19-4-1-2-5-20(19)24(28)31)14-27-11-8-17-12-18(6-7-21(17)27)22(29)26-9-3-10-26;13-5-8(6-14)7-15-11(16)9-3-1-2-4-10(9)12(15)17;15-12(14-6-1-7-14)10-2-3-11-9(8-10)4-5-13-11/h1-2,4-8,11-13H,3,9-10,14-15H2;1-4,6H,5,7H2;2-5,8,13H,1,6-7H2/b16-13-;8-6-;
InChIKeyIAPOGXFZWUGHBH-VGWVJDAOSA-N
XLogP8.18
TPSA136.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.79
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[(Z)-2-[[5-[2-(azetidin-1-yl)-2-oxoethyl]indol-1-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione
CID 154989146
[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
[1-[2-(aminomethyl)-3-fluoroprop-2-enyl]indol-5-yl]-(4-methoxy-4-methylpiperidin-1-yl)methanone
CID 166783828
(4-ethylpiperazin-1-yl)-(1H-indol-5-yl)methanone;fluorobenzene
CID 174396061
2-[2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108546028
2-(5-bromoindol-1-yl)-N-(1H-indol-5-yl)acetamide
CID 42507122
[4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-(oxan-4-yl)methanone
CID 137335812
[1-(1-benzylpyrrolidin-3-yl)indol-5-yl]-(4-propan-2-ylpiperazin-1-yl)methanone;1H-indol-5-yl-(4-propan-2-ylpiperazin-1-yl)methanone
CID 68625032
[4-[(dimethylamino)methyl]piperidin-1-yl]-(1H-indol-5-yl)methanone
CID 63723758
1H-indol-5-yl-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 63717494

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(c1ccc2[nH]ccc2c1)N1CCC1.O=C(c1ccc2c(ccn2C/C(=C/F)CN2C(=O)c3ccccc3C2=O)c1)N1CCC1.O=C1c2ccccc2C(=O)N1C/C(=C\F)CBr.
What is the InChIKey of 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?
The InChIKey is IAPOGXFZWUGHBH-VGWVJDAOSA-N. The full InChI is InChI=1S/C24H20FN3O3.C12H9BrFNO2.C12H12N2O/c25-13-16(15-28-23(30)19-4-1-2-5-20(19)24(28)31)14-27-11-8-17-12-18(6-7-21(17)27)22(29)26-9-3-10-26;13-5-8(6-14)7-15-11(16)9-3-1-2-4-10(9)12(15)17;15-12(14-6-1-7-14)10-2-3-11-9(8-10)4-5-13-11/h1-2,4-8,11-13H,3,9-10,14-15H2;1-4,6H,5,7H2;2-5,8,13H,1,6-7H2/b16-13-;8-6-;.
What are the key properties of 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?
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 has a molecular weight of 915.79 g/mol, XLogP of 8.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163636557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).