6-chloro-3-[(3-chlorophenyl)methyl]-3-[3-methylbutan-2-yl-[2-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one

C29H38Cl2N4O4S — CID 57479211

IUPAC6-chloro-3-[(3-chlorophenyl)methyl]-3-[3-methylbutan-2-yl-[2-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one
SMILESCC(C)C(C)N(CC(=O)N1CCN(CCS(C)(=O)=O)CC1)C1(Cc2cccc(Cl)c2)C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C29H38Cl2N4O4S/c1-20(2)21(3)35(19-27(36)34-12-10-33(11-13-34)14-15-40(4,38)39)29(18-22-6-5-7-23(30)16-22)25-9-8-24(31)17-26(25)32-28(29)37/h5-9,16-17,20-21H,10-15,18-19H2,1-4H3,(H,32,37)
InChIKeyJCXBXHMLOHKJTF-UHFFFAOYSA-N
MW609.62 g/mol
LogP3.92
Rot. Bonds10

About 6-chloro-3-[(3-chlorophenyl)methyl]-3-[3-methylbutan-2-yl-[2-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one

6-chloro-3-[(3-chlorophenyl)methyl]-3-[3-methylbutan-2-yl-[2-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one (PubChem CID 57479211) has the molecular formula C29H38Cl2N4O4S and a molecular weight of 609.62 g/mol. Its IUPAC name is 6-chloro-3-[(3-chlorophenyl)methyl]-3-[3-methylbutan-2-yl-[2-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one.

Molecular Properties

Compound Name6-chloro-3-[(3-chlorophenyl)methyl]-3-[3-methylbutan-2-yl-[2-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one
PubChem CID57479211
Molecular FormulaC29H38Cl2N4O4S
Molecular Weight609.62 g/mol
Exact Mass608.20
IUPAC Name6-chloro-3-[(3-chlorophenyl)methyl]-3-[3-methylbutan-2-yl-[2-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one
SMILESCC(C)C(C)N(CC(=O)N1CCN(CCS(C)(=O)=O)CC1)C1(Cc2cccc(Cl)c2)C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C29H38Cl2N4O4S/c1-20(2)21(3)35(19-27(36)34-12-10-33(11-13-34)14-15-40(4,38)39)29(18-22-6-5-7-23(30)16-22)25-9-8-24(31)17-26(25)32-28(29)37/h5-9,16-17,20-21H,10-15,18-19H2,1-4H3,(H,32,37)
InChIKeyJCXBXHMLOHKJTF-UHFFFAOYSA-N
XLogP3.92
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.62
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-3-[(3-chlorophenyl)methyl]-3-[3-methylbutan-2-yl-[2-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(3-chlorophenyl)methyl]-3-[3-methylbutan-2-yl-[2-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one?
The IUPAC name of 6-chloro-3-[(3-chlorophenyl)methyl]-3-[3-methylbutan-2-yl-[2-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one (CID 57479211) is 6-chloro-3-[(3-chlorophenyl)methyl]-3-[3-methylbutan-2-yl-[2-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one.
What is the SMILES notation for 6-chloro-3-[(3-chlorophenyl)methyl]-3-[3-methylbutan-2-yl-[2-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one?
The canonical SMILES for 6-chloro-3-[(3-chlorophenyl)methyl]-3-[3-methylbutan-2-yl-[2-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one is CC(C)C(C)N(CC(=O)N1CCN(CCS(C)(=O)=O)CC1)C1(Cc2cccc(Cl)c2)C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-3-[(3-chlorophenyl)methyl]-3-[3-methylbutan-2-yl-[2-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one?
The InChIKey is JCXBXHMLOHKJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38Cl2N4O4S/c1-20(2)21(3)35(19-27(36)34-12-10-33(11-13-34)14-15-40(4,38)39)29(18-22-6-5-7-23(30)16-22)25-9-8-24(31)17-26(25)32-28(29)37/h5-9,16-17,20-21H,10-15,18-19H2,1-4H3,(H,32,37).
What are the key properties of 6-chloro-3-[(3-chlorophenyl)methyl]-3-[3-methylbutan-2-yl-[2-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one?
6-chloro-3-[(3-chlorophenyl)methyl]-3-[3-methylbutan-2-yl-[2-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one has a molecular weight of 609.62 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(3-chlorophenyl)methyl]-3-[3-methylbutan-2-yl-[2-[4-(2-methylsulfonylethyl)piperazin-1-yl]-2-oxoethyl]amino]-1H-indol-2-one is sourced from PubChem (CID 57479211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).