4-acetyl-N-[2-[[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-(2,2-dimethylpropyl)amino]ethyl]piperazine-1-carboxamide

C29H37Cl2N5O3 — CID 59703585

IUPAC4-acetyl-N-[2-[[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-(2,2-dimethylpropyl)amino]ethyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)NCCN(CC(C)(C)C)[C@]2(Cc3cccc(Cl)c3)C(=O)Nc3cc(Cl)ccc32)CC1
InChIInChI=1S/C29H37Cl2N5O3/c1-20(37)34-12-14-35(15-13-34)27(39)32-10-11-36(19-28(2,3)4)29(18-21-6-5-7-22(30)16-21)24-9-8-23(31)17-25(24)33-26(29)38/h5-9,16-17H,10-15,18-19H2,1-4H3,(H,32,39)(H,33,38)/t29-/m0/s1
InChIKeyDBYJXLSSYXMBAZ-LJAQVGFWSA-N
MW574.55 g/mol
LogP4.61
Rot. Bonds7

About 4-acetyl-N-[2-[[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-(2,2-dimethylpropyl)amino]ethyl]piperazine-1-carboxamide

4-acetyl-N-[2-[[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-(2,2-dimethylpropyl)amino]ethyl]piperazine-1-carboxamide (PubChem CID 59703585) has the molecular formula C29H37Cl2N5O3 and a molecular weight of 574.55 g/mol. Its IUPAC name is 4-acetyl-N-[2-[[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-(2,2-dimethylpropyl)amino]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[2-[[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-(2,2-dimethylpropyl)amino]ethyl]piperazine-1-carboxamide
PubChem CID59703585
Molecular FormulaC29H37Cl2N5O3
Molecular Weight574.55 g/mol
Exact Mass573.23
IUPAC Name4-acetyl-N-[2-[[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-(2,2-dimethylpropyl)amino]ethyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)NCCN(CC(C)(C)C)[C@]2(Cc3cccc(Cl)c3)C(=O)Nc3cc(Cl)ccc32)CC1
InChIInChI=1S/C29H37Cl2N5O3/c1-20(37)34-12-14-35(15-13-34)27(39)32-10-11-36(19-28(2,3)4)29(18-21-6-5-7-22(30)16-21)24-9-8-23(31)17-25(24)33-26(29)38/h5-9,16-17H,10-15,18-19H2,1-4H3,(H,32,39)(H,33,38)/t29-/m0/s1
InChIKeyDBYJXLSSYXMBAZ-LJAQVGFWSA-N
XLogP4.61
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.55
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-acetyl-N-[2-[[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-(2,2-dimethylpropyl)amino]ethyl]piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[2-[[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-(2,2-dimethylpropyl)amino]ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-acetyl-N-[2-[[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-(2,2-dimethylpropyl)amino]ethyl]piperazine-1-carboxamide (CID 59703585) is 4-acetyl-N-[2-[[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-(2,2-dimethylpropyl)amino]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-[2-[[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-(2,2-dimethylpropyl)amino]ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-acetyl-N-[2-[[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-(2,2-dimethylpropyl)amino]ethyl]piperazine-1-carboxamide is CC(=O)N1CCN(C(=O)NCCN(CC(C)(C)C)[C@]2(Cc3cccc(Cl)c3)C(=O)Nc3cc(Cl)ccc32)CC1.
What is the InChIKey of 4-acetyl-N-[2-[[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-(2,2-dimethylpropyl)amino]ethyl]piperazine-1-carboxamide?
The InChIKey is DBYJXLSSYXMBAZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H37Cl2N5O3/c1-20(37)34-12-14-35(15-13-34)27(39)32-10-11-36(19-28(2,3)4)29(18-21-6-5-7-22(30)16-21)24-9-8-23(31)17-25(24)33-26(29)38/h5-9,16-17H,10-15,18-19H2,1-4H3,(H,32,39)(H,33,38)/t29-/m0/s1.
What are the key properties of 4-acetyl-N-[2-[[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-(2,2-dimethylpropyl)amino]ethyl]piperazine-1-carboxamide?
4-acetyl-N-[2-[[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-(2,2-dimethylpropyl)amino]ethyl]piperazine-1-carboxamide has a molecular weight of 574.55 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[2-[[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-(2,2-dimethylpropyl)amino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 59703585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).