6-chloro-3-[(3-chlorophenyl)methyl]-3-[2,2-dimethylpropyl-(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-indol-2-one

C28H35Cl2N3O2 — CID 70887965

IUPAC6-chloro-3-[(3-chlorophenyl)methyl]-3-[2,2-dimethylpropyl-(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-indol-2-one
SMILESCC(C)(C)CN(CCC(=O)N1CCCCC1)C1(Cc2cccc(Cl)c2)C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C28H35Cl2N3O2/c1-27(2,3)19-33(15-12-25(34)32-13-5-4-6-14-32)28(18-20-8-7-9-21(29)16-20)23-11-10-22(30)17-24(23)31-26(28)35/h7-11,16-17H,4-6,12-15,18-19H2,1-3H3,(H,31,35)
InChIKeyOFZFCELHAUPLLZ-UHFFFAOYSA-N
MW516.51 g/mol
LogP6.13
Rot. Bonds7

About 6-chloro-3-[(3-chlorophenyl)methyl]-3-[2,2-dimethylpropyl-(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-indol-2-one

6-chloro-3-[(3-chlorophenyl)methyl]-3-[2,2-dimethylpropyl-(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-indol-2-one (PubChem CID 70887965) has the molecular formula C28H35Cl2N3O2 and a molecular weight of 516.51 g/mol. Its IUPAC name is 6-chloro-3-[(3-chlorophenyl)methyl]-3-[2,2-dimethylpropyl-(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-indol-2-one.

Molecular Properties

Compound Name6-chloro-3-[(3-chlorophenyl)methyl]-3-[2,2-dimethylpropyl-(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-indol-2-one
PubChem CID70887965
Molecular FormulaC28H35Cl2N3O2
Molecular Weight516.51 g/mol
Exact Mass515.21
IUPAC Name6-chloro-3-[(3-chlorophenyl)methyl]-3-[2,2-dimethylpropyl-(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-indol-2-one
SMILESCC(C)(C)CN(CCC(=O)N1CCCCC1)C1(Cc2cccc(Cl)c2)C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C28H35Cl2N3O2/c1-27(2,3)19-33(15-12-25(34)32-13-5-4-6-14-32)28(18-20-8-7-9-21(29)16-20)23-11-10-22(30)17-24(23)31-26(28)35/h7-11,16-17H,4-6,12-15,18-19H2,1-3H3,(H,31,35)
InChIKeyOFZFCELHAUPLLZ-UHFFFAOYSA-N
XLogP6.13
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.51
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(3-chlorophenyl)methyl]-3-[2,2-dimethylpropyl-(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-indol-2-one?
The IUPAC name of 6-chloro-3-[(3-chlorophenyl)methyl]-3-[2,2-dimethylpropyl-(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-indol-2-one (CID 70887965) is 6-chloro-3-[(3-chlorophenyl)methyl]-3-[2,2-dimethylpropyl-(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-indol-2-one.
What is the SMILES notation for 6-chloro-3-[(3-chlorophenyl)methyl]-3-[2,2-dimethylpropyl-(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-indol-2-one?
The canonical SMILES for 6-chloro-3-[(3-chlorophenyl)methyl]-3-[2,2-dimethylpropyl-(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-indol-2-one is CC(C)(C)CN(CCC(=O)N1CCCCC1)C1(Cc2cccc(Cl)c2)C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-3-[(3-chlorophenyl)methyl]-3-[2,2-dimethylpropyl-(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-indol-2-one?
The InChIKey is OFZFCELHAUPLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2N3O2/c1-27(2,3)19-33(15-12-25(34)32-13-5-4-6-14-32)28(18-20-8-7-9-21(29)16-20)23-11-10-22(30)17-24(23)31-26(28)35/h7-11,16-17H,4-6,12-15,18-19H2,1-3H3,(H,31,35).
What are the key properties of 6-chloro-3-[(3-chlorophenyl)methyl]-3-[2,2-dimethylpropyl-(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-indol-2-one?
6-chloro-3-[(3-chlorophenyl)methyl]-3-[2,2-dimethylpropyl-(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-indol-2-one has a molecular weight of 516.51 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(3-chlorophenyl)methyl]-3-[2,2-dimethylpropyl-(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-indol-2-one is sourced from PubChem (CID 70887965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).