2-(1-ethylindol-3-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone

C23H26FN3O — CID 86874234

IUPAC2-(1-ethylindol-3-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
SMILESCCn1cc(CC(=O)N2CCCN(c3ccc(F)cc3)CC2)c2ccccc21
InChIInChI=1S/C23H26FN3O/c1-2-25-17-18(21-6-3-4-7-22(21)25)16-23(28)27-13-5-12-26(14-15-27)20-10-8-19(24)9-11-20/h3-4,6-11,17H,2,5,12-16H2,1H3
InChIKeyMEVBNHMOKDDDQN-UHFFFAOYSA-N
MW379.48 g/mol
LogP4.08
Rot. Bonds4

About 2-(1-ethylindol-3-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone

2-(1-ethylindol-3-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 86874234) has the molecular formula C23H26FN3O and a molecular weight of 379.48 g/mol. Its IUPAC name is 2-(1-ethylindol-3-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-ethylindol-3-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
PubChem CID86874234
Molecular FormulaC23H26FN3O
Molecular Weight379.48 g/mol
Exact Mass379.21
IUPAC Name2-(1-ethylindol-3-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
SMILESCCn1cc(CC(=O)N2CCCN(c3ccc(F)cc3)CC2)c2ccccc21
InChIInChI=1S/C23H26FN3O/c1-2-25-17-18(21-6-3-4-7-22(21)25)16-23(28)27-13-5-12-26(14-15-27)20-10-8-19(24)9-11-20/h3-4,6-11,17H,2,5,12-16H2,1H3
InChIKeyMEVBNHMOKDDDQN-UHFFFAOYSA-N
XLogP4.08
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1-ethylindol-3-yl)acetyl]piperidine-4-carboxylic acid
CID 119166514
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone
CID 87030114
2-(1-ethylindol-3-yl)-1-[(3R)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]ethanone
CID 97060187
1-[2-(1-ethylindol-3-yl)acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251532
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]ethanone
CID 41133403
1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 110873765
1-ethyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinolin-2-one
CID 20864364
1-[4-[2-(1-methylindol-3-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110799894
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 110696933
3,3-dimethyl-1-[4-[2-(1-methylindol-3-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110809561
(2R)-1-[2-(1-ethylindol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 136582585

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylindol-3-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(1-ethylindol-3-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone (CID 86874234) is 2-(1-ethylindol-3-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(1-ethylindol-3-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(1-ethylindol-3-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone is CCn1cc(CC(=O)N2CCCN(c3ccc(F)cc3)CC2)c2ccccc21.
What is the InChIKey of 2-(1-ethylindol-3-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is MEVBNHMOKDDDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O/c1-2-25-17-18(21-6-3-4-7-22(21)25)16-23(28)27-13-5-12-26(14-15-27)20-10-8-19(24)9-11-20/h3-4,6-11,17H,2,5,12-16H2,1H3.
What are the key properties of 2-(1-ethylindol-3-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone?
2-(1-ethylindol-3-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 379.48 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylindol-3-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 86874234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).