1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(3-methylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one

C28H32ClN3O4S — CID 153234877

IUPAC1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(3-methylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one
SMILESCC(C)CC(=O)N1CC2(C1)C(=O)N(Cc1cc3cc(Cl)ccc3n1CCCS(C)(=O)=O)c1ccccc12
InChIInChI=1S/C28H32ClN3O4S/c1-19(2)13-26(33)30-17-28(18-30)23-7-4-5-8-25(23)32(27(28)34)16-22-15-20-14-21(29)9-10-24(20)31(22)11-6-12-37(3,35)36/h4-5,7-10,14-15,19H,6,11-13,16-18H2,1-3H3
InChIKeyWQHDBOOHRKTHTG-UHFFFAOYSA-N
MW542.10 g/mol
LogP4.40
Rot. Bonds8

About 1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(3-methylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one

1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(3-methylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one (PubChem CID 153234877) has the molecular formula C28H32ClN3O4S and a molecular weight of 542.10 g/mol. Its IUPAC name is 1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(3-methylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(3-methylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one
PubChem CID153234877
Molecular FormulaC28H32ClN3O4S
Molecular Weight542.10 g/mol
Exact Mass541.18
IUPAC Name1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(3-methylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one
SMILESCC(C)CC(=O)N1CC2(C1)C(=O)N(Cc1cc3cc(Cl)ccc3n1CCCS(C)(=O)=O)c1ccccc12
InChIInChI=1S/C28H32ClN3O4S/c1-19(2)13-26(33)30-17-28(18-30)23-7-4-5-8-25(23)32(27(28)34)16-22-15-20-14-21(29)9-10-24(20)31(22)11-6-12-37(3,35)36/h4-5,7-10,14-15,19H,6,11-13,16-18H2,1-3H3
InChIKeyWQHDBOOHRKTHTG-UHFFFAOYSA-N
XLogP4.40
TPSA79.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.10
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(4-morpholin-4-ylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one
CID 161402820
4-[5-chloro-2-[[1-(2-methylpropanoyl)-2'-oxospiro[azetidine-3,3'-indole]-1'-yl]methyl]indol-1-yl]butanenitrile
CID 144607605
1'-[[5-chloro-1-(3-methylsulfanylpropyl)indol-2-yl]methyl]-2'-oxo-N-propan-2-ylspiro[azetidine-3,3'-indole]-1-carboxamide
CID 134286956
1-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-3-ethyl-3-(2-methylbutyl)indol-2-one;N-(2,2,2-trifluoroethyl)acetamide
CID 144946230
1'-[[5-chloro-1-(4-methylsulfonylbutyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 86293481
1-[(1-butyl-5-chloroindol-2-yl)methyl]-3-ethyl-3-(2-methylpropyl)indol-2-one
CID 134286965
1'-[(5-chloro-1-pent-4-ynylindol-2-yl)methyl]-N-(3-hydroxycyclobutyl)-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide
CID 134286997
4-[3-[5-chloro-2-[(2'-oxospiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]indol-1-yl]propylsulfonyl]piperazine-1-carboxylic acid
CID 118915051
1-acetyl-1'-[[5-chloro-1-(3-methylsulfanylpropyl)indol-2-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 129225315
1'-[[5-chloro-1-(4-methylsulfonylbutyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 118915050
1'-[[5-chloro-1-(3-methylsulfinylpropyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 86294229
1'-[[5-chloro-7-fluoro-1-(2-methylsulfonylethyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 86293098

Frequently Asked Questions

What is the IUPAC name of 1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(3-methylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one?
The IUPAC name of 1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(3-methylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one (CID 153234877) is 1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(3-methylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one.
What is the SMILES notation for 1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(3-methylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one?
The canonical SMILES for 1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(3-methylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one is CC(C)CC(=O)N1CC2(C1)C(=O)N(Cc1cc3cc(Cl)ccc3n1CCCS(C)(=O)=O)c1ccccc12.
What is the InChIKey of 1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(3-methylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one?
The InChIKey is WQHDBOOHRKTHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O4S/c1-19(2)13-26(33)30-17-28(18-30)23-7-4-5-8-25(23)32(27(28)34)16-22-15-20-14-21(29)9-10-24(20)31(22)11-6-12-37(3,35)36/h4-5,7-10,14-15,19H,6,11-13,16-18H2,1-3H3.
What are the key properties of 1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(3-methylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one?
1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(3-methylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one has a molecular weight of 542.10 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(3-methylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one is sourced from PubChem (CID 153234877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).