1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(4-morpholin-4-ylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one

C31H37ClN4O5S — CID 161402820

IUPAC1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(4-morpholin-4-ylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one
SMILESCS(=O)(=O)CCCn1c(CN2C(=O)C3(CN(C(=O)CCCN4CCOCC4)C3)c3ccccc32)cc2cc(Cl)ccc21
InChIInChI=1S/C31H37ClN4O5S/c1-42(39,40)17-5-12-35-25(19-23-18-24(32)9-10-27(23)35)20-36-28-7-3-2-6-26(28)31(30(36)38)21-34(22-31)29(37)8-4-11-33-13-15-41-16-14-33/h2-3,6-7,9-10,18-19H,4-5,8,11-17,20-22H2,1H3
InChIKeyVULMJBUUTISUFT-UHFFFAOYSA-N
MW613.18 g/mol
LogP3.47
Rot. Bonds10

About 1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(4-morpholin-4-ylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one

1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(4-morpholin-4-ylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one (PubChem CID 161402820) has the molecular formula C31H37ClN4O5S and a molecular weight of 613.18 g/mol. Its IUPAC name is 1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(4-morpholin-4-ylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(4-morpholin-4-ylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one
PubChem CID161402820
Molecular FormulaC31H37ClN4O5S
Molecular Weight613.18 g/mol
Exact Mass612.22
IUPAC Name1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(4-morpholin-4-ylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one
SMILESCS(=O)(=O)CCCn1c(CN2C(=O)C3(CN(C(=O)CCCN4CCOCC4)C3)c3ccccc32)cc2cc(Cl)ccc21
InChIInChI=1S/C31H37ClN4O5S/c1-42(39,40)17-5-12-35-25(19-23-18-24(32)9-10-27(23)35)20-36-28-7-3-2-6-26(28)31(30(36)38)21-34(22-31)29(37)8-4-11-33-13-15-41-16-14-33/h2-3,6-7,9-10,18-19H,4-5,8,11-17,20-22H2,1H3
InChIKeyVULMJBUUTISUFT-UHFFFAOYSA-N
XLogP3.47
TPSA92.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.18
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(3-methylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one
CID 153234877
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-(4-methylsulfonylbutyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 86293481
1'-[(5-chloro-1-pent-4-ynylindol-2-yl)methyl]-N-(3-hydroxycyclobutyl)-2'-oxospiro[azetidine-3,3'-indole]-1-carboxamide
CID 134286997
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-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-6-fluorospiro[indole-3,4'-oxane]-2-one
CID 90131615
1-[(1-butyl-5-chloroindol-2-yl)methyl]-3-ethyl-3-(2-methylpropyl)indol-2-one
CID 134286965
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-(3-methylsulfinylpropyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 86294229
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
2-chloro-10-(4-morpholin-4-ylbutyl)acridin-9-one
CID 11846559

Frequently Asked Questions

What is the IUPAC name of 1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(4-morpholin-4-ylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one?
The IUPAC name of 1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(4-morpholin-4-ylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one (CID 161402820) is 1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(4-morpholin-4-ylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one.
What is the SMILES notation for 1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(4-morpholin-4-ylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one?
The canonical SMILES for 1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(4-morpholin-4-ylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one is CS(=O)(=O)CCCn1c(CN2C(=O)C3(CN(C(=O)CCCN4CCOCC4)C3)c3ccccc32)cc2cc(Cl)ccc21.
What is the InChIKey of 1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(4-morpholin-4-ylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one?
The InChIKey is VULMJBUUTISUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN4O5S/c1-42(39,40)17-5-12-35-25(19-23-18-24(32)9-10-27(23)35)20-36-28-7-3-2-6-26(28)31(30(36)38)21-34(22-31)29(37)8-4-11-33-13-15-41-16-14-33/h2-3,6-7,9-10,18-19H,4-5,8,11-17,20-22H2,1H3.
What are the key properties of 1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(4-morpholin-4-ylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one?
1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(4-morpholin-4-ylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one has a molecular weight of 613.18 g/mol, XLogP of 3.47, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[5-chloro-1-(3-methylsulfonylpropyl)indol-2-yl]methyl]-1-(4-morpholin-4-ylbutanoyl)spiro[azetidine-3,3'-indole]-2'-one is sourced from PubChem (CID 161402820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).