(1R,2S)-2-(4-chlorophenyl)-1'-[3-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]spiro[cyclopropane-1,3'-indole]-2'-one

C28H26ClN3O4S — CID 67234563

IUPAC(1R,2S)-2-(4-chlorophenyl)-1'-[3-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]spiro[cyclopropane-1,3'-indole]-2'-one
SMILESCS(=O)(=O)N1CCN(C(=O)c2cccc(N3C(=O)[C@@]4(C[C@H]4c4ccc(Cl)cc4)c4ccccc43)c2)CC1
InChIInChI=1S/C28H26ClN3O4S/c1-37(35,36)31-15-13-30(14-16-31)26(33)20-5-4-6-22(17-20)32-25-8-3-2-7-23(25)28(27(32)34)18-24(28)19-9-11-21(29)12-10-19/h2-12,17,24H,13-16,18H2,1H3/t24-,28-/m0/s1
InChIKeyHMYBQOJNVNTOHA-CUBQBAPOSA-N
MW536.05 g/mol
LogP4.16
Rot. Bonds4

About (1R,2S)-2-(4-chlorophenyl)-1'-[3-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]spiro[cyclopropane-1,3'-indole]-2'-one

(1R,2S)-2-(4-chlorophenyl)-1'-[3-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]spiro[cyclopropane-1,3'-indole]-2'-one (PubChem CID 67234563) has the molecular formula C28H26ClN3O4S and a molecular weight of 536.05 g/mol. Its IUPAC name is (1R,2S)-2-(4-chlorophenyl)-1'-[3-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]spiro[cyclopropane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name(1R,2S)-2-(4-chlorophenyl)-1'-[3-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]spiro[cyclopropane-1,3'-indole]-2'-one
PubChem CID67234563
Molecular FormulaC28H26ClN3O4S
Molecular Weight536.05 g/mol
Exact Mass535.13
IUPAC Name(1R,2S)-2-(4-chlorophenyl)-1'-[3-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]spiro[cyclopropane-1,3'-indole]-2'-one
SMILESCS(=O)(=O)N1CCN(C(=O)c2cccc(N3C(=O)[C@@]4(C[C@H]4c4ccc(Cl)cc4)c4ccccc43)c2)CC1
InChIInChI=1S/C28H26ClN3O4S/c1-37(35,36)31-15-13-30(14-16-31)26(33)20-5-4-6-22(17-20)32-25-8-3-2-7-23(25)28(27(32)34)18-24(28)19-9-11-21(29)12-10-19/h2-12,17,24H,13-16,18H2,1H3/t24-,28-/m0/s1
InChIKeyHMYBQOJNVNTOHA-CUBQBAPOSA-N
XLogP4.16
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.05
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R)-2-(4-chlorophenyl)-1'-[3-(morpholine-4-carbonyl)phenyl]spiro[cyclopropane-1,3'-indole]-2'-one
CID 58305353
2-(4-chlorophenyl)-1'-[[3-(piperazine-1-carbonyl)phenyl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one
CID 75988767
(4-methylsulfonylpiperazin-1-yl)-(3-pyrrol-1-ylphenyl)methanone
CID 39346910
(3-iodophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51252110
(4-methylsulfonylpiperazin-1-yl)-[3-(sulfanylamino)phenyl]methanone
CID 122659147
1-[[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 59692937
(3-chlorophenyl)-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26181358
1-[3-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 9153319
3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)benzamide
CID 67233102
2-chloro-5-[[(1R,2S)-2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 53246913
(4S)-1-(3-chlorophenyl)-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 29134624
(4-chlorophenyl)-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26181355

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-(4-chlorophenyl)-1'-[3-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]spiro[cyclopropane-1,3'-indole]-2'-one?
The IUPAC name of (1R,2S)-2-(4-chlorophenyl)-1'-[3-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]spiro[cyclopropane-1,3'-indole]-2'-one (CID 67234563) is (1R,2S)-2-(4-chlorophenyl)-1'-[3-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]spiro[cyclopropane-1,3'-indole]-2'-one.
What is the SMILES notation for (1R,2S)-2-(4-chlorophenyl)-1'-[3-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]spiro[cyclopropane-1,3'-indole]-2'-one?
The canonical SMILES for (1R,2S)-2-(4-chlorophenyl)-1'-[3-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]spiro[cyclopropane-1,3'-indole]-2'-one is CS(=O)(=O)N1CCN(C(=O)c2cccc(N3C(=O)[C@@]4(C[C@H]4c4ccc(Cl)cc4)c4ccccc43)c2)CC1.
What is the InChIKey of (1R,2S)-2-(4-chlorophenyl)-1'-[3-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]spiro[cyclopropane-1,3'-indole]-2'-one?
The InChIKey is HMYBQOJNVNTOHA-CUBQBAPOSA-N. The full InChI is InChI=1S/C28H26ClN3O4S/c1-37(35,36)31-15-13-30(14-16-31)26(33)20-5-4-6-22(17-20)32-25-8-3-2-7-23(25)28(27(32)34)18-24(28)19-9-11-21(29)12-10-19/h2-12,17,24H,13-16,18H2,1H3/t24-,28-/m0/s1.
What are the key properties of (1R,2S)-2-(4-chlorophenyl)-1'-[3-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]spiro[cyclopropane-1,3'-indole]-2'-one?
(1R,2S)-2-(4-chlorophenyl)-1'-[3-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]spiro[cyclopropane-1,3'-indole]-2'-one has a molecular weight of 536.05 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-(4-chlorophenyl)-1'-[3-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]spiro[cyclopropane-1,3'-indole]-2'-one is sourced from PubChem (CID 67234563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).