1-(4-fluorophenyl)-4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butan-1-one

C23H26FNO2 — CID 67780162

IUPAC1-(4-fluorophenyl)-4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butan-1-one
SMILESCOc1cccc2c1CCC1C2CCN1CCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C23H26FNO2/c1-27-23-6-2-4-18-19-13-15-25(21(19)12-11-20(18)23)14-3-5-22(26)16-7-9-17(24)10-8-16/h2,4,6-10,19,21H,3,5,11-15H2,1H3
InChIKeyWFPNBSUEIBAMHJ-UHFFFAOYSA-N
MW367.46 g/mol
LogP4.60
Rot. Bonds6

About 1-(4-fluorophenyl)-4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butan-1-one

1-(4-fluorophenyl)-4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butan-1-one (PubChem CID 67780162) has the molecular formula C23H26FNO2 and a molecular weight of 367.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butan-1-one
PubChem CID67780162
Molecular FormulaC23H26FNO2
Molecular Weight367.46 g/mol
Exact Mass367.19
IUPAC Name1-(4-fluorophenyl)-4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butan-1-one
SMILESCOc1cccc2c1CCC1C2CCN1CCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C23H26FNO2/c1-27-23-6-2-4-18-19-13-15-25(21(19)12-11-20(18)23)14-3-5-22(26)16-7-9-17(24)10-8-16/h2,4,6-10,19,21H,3,5,11-15H2,1H3
InChIKeyWFPNBSUEIBAMHJ-UHFFFAOYSA-N
XLogP4.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-fluorophenyl)-4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butan-1-one with MolForge

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Related Compounds

1-[5-[(3aS,9bR)-6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl]pentyl]-4,4-dimethylpiperidine-2,6-dione
CID 131718493
1-[4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butyl]-4,4-dimethylpiperidine-2,6-dione;hydrochloride
CID 19021507
(3aS,9bS)-6-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride
CID 67720463
1-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)propan-1-one
CID 19021486
1-(4-fluorophenyl)-4-[(2S,8S)-14-methyl-1,5,14-triazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-trien-5-yl]butan-1-one
CID 90655113
[3-(4-aminobutyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride
CID 67853082
1-(4-fluorophenyl)-4-[(2R,8R)-14-methyl-1,5,14-triazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-trien-5-yl]butan-1-one
CID 90655127
4-(1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-9,11,13(17)-trien-5-yl)-1-(4-fluorophenyl)butan-1-one
CID 22021641
4-(2,4-dimethylpiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one
CID 62330528
[3-(3-cyclohexylpropyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate;hydrochloride
CID 19021451
[3-(2-piperidin-1-ylethyl)-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate
CID 19021465
[3-[5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)pentyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate
CID 67853016

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butan-1-one (CID 67780162) is 1-(4-fluorophenyl)-4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butan-1-one is COc1cccc2c1CCC1C2CCN1CCCC(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butan-1-one?
The InChIKey is WFPNBSUEIBAMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO2/c1-27-23-6-2-4-18-19-13-15-25(21(19)12-11-20(18)23)14-3-5-22(26)16-7-9-17(24)10-8-16/h2,4,6-10,19,21H,3,5,11-15H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butan-1-one?
1-(4-fluorophenyl)-4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butan-1-one has a molecular weight of 367.46 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-(6-methoxy-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-3-yl)butan-1-one is sourced from PubChem (CID 67780162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).