4'-(4-butanoyl-1,4-diazepan-1-yl)spiro[1H-indole-3,1'-cyclohexane]-2-one

C22H31N3O2 — CID 134431872

IUPAC4'-(4-butanoyl-1,4-diazepan-1-yl)spiro[1H-indole-3,1'-cyclohexane]-2-one
SMILESCCCC(=O)N1CCCN(C2CCC3(CC2)C(=O)Nc2ccccc23)CC1
InChIInChI=1S/C22H31N3O2/c1-2-6-20(26)25-14-5-13-24(15-16-25)17-9-11-22(12-10-17)18-7-3-4-8-19(18)23-21(22)27/h3-4,7-8,17H,2,5-6,9-16H2,1H3,(H,23,27)
InChIKeyDCOSKODBTOHRHC-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.15
Rot. Bonds3

About 4'-(4-butanoyl-1,4-diazepan-1-yl)spiro[1H-indole-3,1'-cyclohexane]-2-one

4'-(4-butanoyl-1,4-diazepan-1-yl)spiro[1H-indole-3,1'-cyclohexane]-2-one (PubChem CID 134431872) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 4'-(4-butanoyl-1,4-diazepan-1-yl)spiro[1H-indole-3,1'-cyclohexane]-2-one.

Molecular Properties

Compound Name4'-(4-butanoyl-1,4-diazepan-1-yl)spiro[1H-indole-3,1'-cyclohexane]-2-one
PubChem CID134431872
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name4'-(4-butanoyl-1,4-diazepan-1-yl)spiro[1H-indole-3,1'-cyclohexane]-2-one
SMILESCCCC(=O)N1CCCN(C2CCC3(CC2)C(=O)Nc2ccccc23)CC1
InChIInChI=1S/C22H31N3O2/c1-2-6-20(26)25-14-5-13-24(15-16-25)17-9-11-22(12-10-17)18-7-3-4-8-19(18)23-21(22)27/h3-4,7-8,17H,2,5-6,9-16H2,1H3,(H,23,27)
InChIKeyDCOSKODBTOHRHC-UHFFFAOYSA-N
XLogP3.15
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4'-(4-butanoyl-1,4-diazepan-1-yl)spiro[1H-indole-3,1'-cyclohexane]-2-one with MolForge

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Related Compounds

4-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)-1,4-diazepane-1-carboxylic acid
CID 166721147
ethyl N-[[1-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)piperidin-4-yl]methyl]carbamate
CID 134431901
4'-(4-acetyl-1,4-diazepan-1-yl)-2-oxospiro[1H-indole-3,1'-cyclohexane]-5-carbonitrile
CID 159124826
ethyl 2-[(3R)-1-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]acetate
CID 148646150
(3R)-1'-(2-ethoxyacetyl)spiro[1H-indole-3,3'-piperidine]-2-one
CID 95718964
4'-[4-(aminomethyl)piperidin-1-yl]spiro[1H-indole-3,1'-cyclohexane]-2-one;bis(2,2,2-trifluoroacetic acid)
CID 166721128
ethanol;4'-[2-(1-hydroxyethyl)-2,7-diazaspiro[3.4]octan-7-yl]spiro[1H-indole-3,1'-cyclohexane]-2-one;methane;molecular hydrogen
CID 142322560
ethyl 2,8-diazaspiro[4.5]decane-2-carboxylate;ethyl 8-(2-oxospiro[1H-indole-3,4'-cyclohexane]-1'-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate;methane;spiro[1H-indole-3,4'-cyclohexane]-1',2-dione
CID 159394805
1'-ethylspiro[1H-indole-3,4'-piperidine]-2-one
CID 3042076
1'-propylspiro[1H-indole-3,3'-pyrrolidine]-2-one;hydrochloride
CID 3042074
(3S)-2-oxo-N-propylspiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide
CID 129369255
2-oxo-N-propylspiro[1H-indole-3,3'-pyrrolidine]-1'-carboxamide
CID 53177006

Frequently Asked Questions

What is the IUPAC name of 4'-(4-butanoyl-1,4-diazepan-1-yl)spiro[1H-indole-3,1'-cyclohexane]-2-one?
The IUPAC name of 4'-(4-butanoyl-1,4-diazepan-1-yl)spiro[1H-indole-3,1'-cyclohexane]-2-one (CID 134431872) is 4'-(4-butanoyl-1,4-diazepan-1-yl)spiro[1H-indole-3,1'-cyclohexane]-2-one.
What is the SMILES notation for 4'-(4-butanoyl-1,4-diazepan-1-yl)spiro[1H-indole-3,1'-cyclohexane]-2-one?
The canonical SMILES for 4'-(4-butanoyl-1,4-diazepan-1-yl)spiro[1H-indole-3,1'-cyclohexane]-2-one is CCCC(=O)N1CCCN(C2CCC3(CC2)C(=O)Nc2ccccc23)CC1.
What is the InChIKey of 4'-(4-butanoyl-1,4-diazepan-1-yl)spiro[1H-indole-3,1'-cyclohexane]-2-one?
The InChIKey is DCOSKODBTOHRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-2-6-20(26)25-14-5-13-24(15-16-25)17-9-11-22(12-10-17)18-7-3-4-8-19(18)23-21(22)27/h3-4,7-8,17H,2,5-6,9-16H2,1H3,(H,23,27).
What are the key properties of 4'-(4-butanoyl-1,4-diazepan-1-yl)spiro[1H-indole-3,1'-cyclohexane]-2-one?
4'-(4-butanoyl-1,4-diazepan-1-yl)spiro[1H-indole-3,1'-cyclohexane]-2-one has a molecular weight of 369.51 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(4-butanoyl-1,4-diazepan-1-yl)spiro[1H-indole-3,1'-cyclohexane]-2-one is sourced from PubChem (CID 134431872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).