1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone

C23H23ClFN3O2 — CID 86832887

IUPAC1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2ccc(F)cc2c1CC(=O)N1CCCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C23H23ClFN3O2/c1-15-18(19-13-16(25)7-8-21(19)26-15)14-22(29)27-9-4-10-28(12-11-27)23(30)17-5-2-3-6-20(17)24/h2-3,5-8,13,26H,4,9-12,14H2,1H3
InChIKeyGYFQZGSRGHQRLU-UHFFFAOYSA-N
MW427.91 g/mol
LogP4.19
Rot. Bonds3

About 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone

1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone (PubChem CID 86832887) has the molecular formula C23H23ClFN3O2 and a molecular weight of 427.91 g/mol. Its IUPAC name is 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
PubChem CID86832887
Molecular FormulaC23H23ClFN3O2
Molecular Weight427.91 g/mol
Exact Mass427.15
IUPAC Name1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
SMILESCc1[nH]c2ccc(F)cc2c1CC(=O)N1CCCN(C(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C23H23ClFN3O2/c1-15-18(19-13-16(25)7-8-21(19)26-15)14-22(29)27-9-4-10-28(12-11-27)23(30)17-5-2-3-6-20(17)24/h2-3,5-8,13,26H,4,9-12,14H2,1H3
InChIKeyGYFQZGSRGHQRLU-UHFFFAOYSA-N
XLogP4.19
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
CID 78852452
1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone
CID 86878648
2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]ethanone
CID 86905280
1-(azepan-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 31849728
2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 113211873
2-(2-methyl-1H-indol-3-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110816958
2-(5-chloro-2-methyl-1H-indol-3-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 113211930
1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3-fluorophenyl)butan-1-one
CID 86961991
1-(4-acetylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 31858024
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 31960878
(3R,4R)-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-4-hydroxypiperidine-3-carboxylic acid
CID 165417203
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
CID 55589450

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone (CID 86832887) is 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone is Cc1[nH]c2ccc(F)cc2c1CC(=O)N1CCCN(C(=O)c2ccccc2Cl)CC1.
What is the InChIKey of 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone?
The InChIKey is GYFQZGSRGHQRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O2/c1-15-18(19-13-16(25)7-8-21(19)26-15)14-22(29)27-9-4-10-28(12-11-27)23(30)17-5-2-3-6-20(17)24/h2-3,5-8,13,26H,4,9-12,14H2,1H3.
What are the key properties of 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone?
1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone has a molecular weight of 427.91 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 86832887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).