[6-bromo-2-[2-(4-chlorophenyl)ethyl]-1H-indol-3-yl]-(1,4-oxazepan-4-yl)methanone

C22H22BrClN2O2 — CID 145305194

IUPAC[6-bromo-2-[2-(4-chlorophenyl)ethyl]-1H-indol-3-yl]-(1,4-oxazepan-4-yl)methanone
SMILESO=C(c1c(CCc2ccc(Cl)cc2)[nH]c2cc(Br)ccc12)N1CCCOCC1
InChIInChI=1S/C22H22BrClN2O2/c23-16-5-8-18-20(14-16)25-19(9-4-15-2-6-17(24)7-3-15)21(18)22(27)26-10-1-12-28-13-11-26/h2-3,5-8,14,25H,1,4,9-13H2
InChIKeyUSKQDCIPOXOVSK-UHFFFAOYSA-N
MW461.79 g/mol
LogP5.23
Rot. Bonds4

About [6-bromo-2-[2-(4-chlorophenyl)ethyl]-1H-indol-3-yl]-(1,4-oxazepan-4-yl)methanone

[6-bromo-2-[2-(4-chlorophenyl)ethyl]-1H-indol-3-yl]-(1,4-oxazepan-4-yl)methanone (PubChem CID 145305194) has the molecular formula C22H22BrClN2O2 and a molecular weight of 461.79 g/mol. Its IUPAC name is [6-bromo-2-[2-(4-chlorophenyl)ethyl]-1H-indol-3-yl]-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name[6-bromo-2-[2-(4-chlorophenyl)ethyl]-1H-indol-3-yl]-(1,4-oxazepan-4-yl)methanone
PubChem CID145305194
Molecular FormulaC22H22BrClN2O2
Molecular Weight461.79 g/mol
Exact Mass460.06
IUPAC Name[6-bromo-2-[2-(4-chlorophenyl)ethyl]-1H-indol-3-yl]-(1,4-oxazepan-4-yl)methanone
SMILESO=C(c1c(CCc2ccc(Cl)cc2)[nH]c2cc(Br)ccc12)N1CCCOCC1
InChIInChI=1S/C22H22BrClN2O2/c23-16-5-8-18-20(14-16)25-19(9-4-15-2-6-17(24)7-3-15)21(18)22(27)26-10-1-12-28-13-11-26/h2-3,5-8,14,25H,1,4,9-13H2
InChIKeyUSKQDCIPOXOVSK-UHFFFAOYSA-N
XLogP5.23
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.79
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [6-bromo-2-[2-(4-chlorophenyl)ethyl]-1H-indol-3-yl]-(1,4-oxazepan-4-yl)methanone with MolForge

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Related Compounds

1-[6-bromo-2-[2-(3,5-dichlorophenyl)ethyl]-1H-indol-3-yl]-2,2,2-trifluoroethanone
CID 118648678
(5-bromofuran-2-yl)-(1,4-oxazepan-4-yl)methanone
CID 62060856
(6-bromo-1H-benzimidazol-2-yl)-morpholin-4-ylmethanone
CID 129160689
[4-(chloromethyl)phenyl]-(1,4-oxazepan-4-yl)methanone
CID 62986957
3-(3-chloro-4-fluorophenyl)-1-morpholin-4-ylpropan-1-one
CID 139029147
(3-amino-5-bromo-1-benzothiophen-2-yl)-(1,4-oxazepan-4-yl)methanone
CID 114896588
(2-amino-1H-indol-3-yl)-morpholin-4-ylmethanone
CID 135038079
N-[(4-chlorophenyl)methyl]-4-(morpholine-4-carbonyl)benzamide
CID 109045422
6-bromo-2-[(E)-2-(4-chlorophenyl)ethenyl]-1H-indole-3-carboxylic acid
CID 118657858
2-(4-bromophenyl)-1-(1,3-oxazinan-3-yl)ethanone
CID 110739668
(3-amino-2,6-difluorophenyl)-(1,4-oxazepan-4-yl)methanone
CID 79772968
1-[4-(2-bromobenzoyl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 108534171

Frequently Asked Questions

What is the IUPAC name of [6-bromo-2-[2-(4-chlorophenyl)ethyl]-1H-indol-3-yl]-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of [6-bromo-2-[2-(4-chlorophenyl)ethyl]-1H-indol-3-yl]-(1,4-oxazepan-4-yl)methanone (CID 145305194) is [6-bromo-2-[2-(4-chlorophenyl)ethyl]-1H-indol-3-yl]-(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for [6-bromo-2-[2-(4-chlorophenyl)ethyl]-1H-indol-3-yl]-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for [6-bromo-2-[2-(4-chlorophenyl)ethyl]-1H-indol-3-yl]-(1,4-oxazepan-4-yl)methanone is O=C(c1c(CCc2ccc(Cl)cc2)[nH]c2cc(Br)ccc12)N1CCCOCC1.
What is the InChIKey of [6-bromo-2-[2-(4-chlorophenyl)ethyl]-1H-indol-3-yl]-(1,4-oxazepan-4-yl)methanone?
The InChIKey is USKQDCIPOXOVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN2O2/c23-16-5-8-18-20(14-16)25-19(9-4-15-2-6-17(24)7-3-15)21(18)22(27)26-10-1-12-28-13-11-26/h2-3,5-8,14,25H,1,4,9-13H2.
What are the key properties of [6-bromo-2-[2-(4-chlorophenyl)ethyl]-1H-indol-3-yl]-(1,4-oxazepan-4-yl)methanone?
[6-bromo-2-[2-(4-chlorophenyl)ethyl]-1H-indol-3-yl]-(1,4-oxazepan-4-yl)methanone has a molecular weight of 461.79 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-2-[2-(4-chlorophenyl)ethyl]-1H-indol-3-yl]-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 145305194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).