[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

C48H55ClF2N6O6 — CID 163949866

IUPAC[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
SMILESCOC1(C)CCN(C(=O)c2ccc3c(ccn3C/C(=C/F)CN)c2)CC1.COC1(C)CCN(C(=O)c2ccc3c(ccn3C/C(=C/F)CN3C(=O)c4ccccc4C3=O)c2)CC1.Cl
InChIInChI=1S/C28H28FN3O4.C20H26FN3O2.ClH/c1-28(36-2)10-13-30(14-11-28)25(33)21-7-8-24-20(15-21)9-12-31(24)17-19(16-29)18-32-26(34)22-5-3-4-6-23(22)27(32)35;1-20(26-2)6-9-23(10-7-20)19(25)17-3-4-18-16(11-17)5-8-24(18)14-15(12-21)13-22;/h3-9,12,15-16H,10-11,13-14,17-18H2,1-2H3;3-5,8,11-12H,6-7,9-10,13-14,22H2,1-2H3;1H/b19-16-;15-12+;
InChIKeyCRRBVVYSOXCWHE-BPSNEYSLSA-N
MW885.45 g/mol
LogP7.95
Rot. Bonds11

About [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

[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 (PubChem CID 163949866) has the molecular formula C48H55ClF2N6O6 and a molecular weight of 885.45 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID163949866
Molecular FormulaC48H55ClF2N6O6
Molecular Weight885.45 g/mol
Exact Mass884.38
IUPAC Name[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
SMILESCOC1(C)CCN(C(=O)c2ccc3c(ccn3C/C(=C/F)CN)c2)CC1.COC1(C)CCN(C(=O)c2ccc3c(ccn3C/C(=C/F)CN3C(=O)c4ccccc4C3=O)c2)CC1.Cl
InChIInChI=1S/C28H28FN3O4.C20H26FN3O2.ClH/c1-28(36-2)10-13-30(14-11-28)25(33)21-7-8-24-20(15-21)9-12-31(24)17-19(16-29)18-32-26(34)22-5-3-4-6-23(22)27(32)35;1-20(26-2)6-9-23(10-7-20)19(25)17-3-4-18-16(11-17)5-8-24(18)14-15(12-21)13-22;/h3-9,12,15-16H,10-11,13-14,17-18H2,1-2H3;3-5,8,11-12H,6-7,9-10,13-14,22H2,1-2H3;1H/b19-16-;15-12+;
InChIKeyCRRBVVYSOXCWHE-BPSNEYSLSA-N
XLogP7.95
TPSA132.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.45
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[2-(aminomethyl)-3-fluoroprop-2-enyl]indol-5-yl]-(4-methoxy-4-methylpiperidin-1-yl)methanone
CID 166783828
[1-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]indol-5-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 154637486
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
2-[(Z)-2-[[5-[2-(azetidin-1-yl)-2-oxoethyl]indol-1-yl]methyl]-3-fluoroprop-2-enyl]isoindole-1,3-dione
CID 154989146
2-[3-fluoro-2-[[5-(pyrrolidine-1-carbonyl)-2,3-dihydroindol-1-yl]methyl]prop-2-enyl]isoindole-1,3-dione
CID 175039807
[4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone
CID 91300383
2-[[1-(3-chloro-4-methylbenzoyl)-4-fluoropiperidin-4-yl]methyl]isoindole-1,3-dione
CID 10740550
[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-5-yl)methanone
CID 11399059
[3-(difluoromethoxy)phenyl]-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone
CID 124889245
2-[2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110365431
2-[(E)-3-fluoro-2-(iodomethyl)prop-2-enyl]isoindole-1,3-dione
CID 154989068
(4-methoxy-4-methylpiperidin-1-yl)-[5-(4-methoxyphenyl)-3-pyridinyl]methanone
CID 146125670

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COC1(C)CCN(C(=O)c2ccc3c(ccn3C/C(=C/F)CN)c2)CC1.COC1(C)CCN(C(=O)c2ccc3c(ccn3C/C(=C/F)CN3C(=O)c4ccccc4C3=O)c2)CC1.Cl.
What is the InChIKey of [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?
The InChIKey is CRRBVVYSOXCWHE-BPSNEYSLSA-N. The full InChI is InChI=1S/C28H28FN3O4.C20H26FN3O2.ClH/c1-28(36-2)10-13-30(14-11-28)25(33)21-7-8-24-20(15-21)9-12-31(24)17-19(16-29)18-32-26(34)22-5-3-4-6-23(22)27(32)35;1-20(26-2)6-9-23(10-7-20)19(25)17-3-4-18-16(11-17)5-8-24(18)14-15(12-21)13-22;/h3-9,12,15-16H,10-11,13-14,17-18H2,1-2H3;3-5,8,11-12H,6-7,9-10,13-14,22H2,1-2H3;1H/b19-16-;15-12+;.
What are the key properties of [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?
[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 has a molecular weight of 885.45 g/mol, XLogP of 7.95, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 163949866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).