(4-acetylpiperazin-1-yl) N-[2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]ethyl]carbamate

C27H33Cl2N5O4 — CID 68564562

IUPAC(4-acetylpiperazin-1-yl) N-[2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]ethyl]carbamate
SMILESCC(=O)N1CCN(OC(=O)NCCN(C(C)C)C2(Cc3cccc(Cl)c3)C(=O)Nc3cc(Cl)ccc32)CC1
InChIInChI=1S/C27H33Cl2N5O4/c1-18(2)34(10-9-30-26(37)38-33-13-11-32(12-14-33)19(3)35)27(17-20-5-4-6-21(28)15-20)23-8-7-22(29)16-24(23)31-25(27)36/h4-8,15-16,18H,9-14,17H2,1-3H3,(H,30,37)(H,31,36)
InChIKeyTXSDYPCKEJMGMT-UHFFFAOYSA-N
MW562.50 g/mol
LogP3.90
Rot. Bonds8

About (4-acetylpiperazin-1-yl) N-[2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]ethyl]carbamate

(4-acetylpiperazin-1-yl) N-[2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]ethyl]carbamate (PubChem CID 68564562) has the molecular formula C27H33Cl2N5O4 and a molecular weight of 562.50 g/mol. Its IUPAC name is (4-acetylpiperazin-1-yl) N-[2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]ethyl]carbamate.

Molecular Properties

Compound Name(4-acetylpiperazin-1-yl) N-[2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]ethyl]carbamate
PubChem CID68564562
Molecular FormulaC27H33Cl2N5O4
Molecular Weight562.50 g/mol
Exact Mass561.19
IUPAC Name(4-acetylpiperazin-1-yl) N-[2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]ethyl]carbamate
SMILESCC(=O)N1CCN(OC(=O)NCCN(C(C)C)C2(Cc3cccc(Cl)c3)C(=O)Nc3cc(Cl)ccc32)CC1
InChIInChI=1S/C27H33Cl2N5O4/c1-18(2)34(10-9-30-26(37)38-33-13-11-32(12-14-33)19(3)35)27(17-20-5-4-6-21(28)15-20)23-8-7-22(29)16-24(23)31-25(27)36/h4-8,15-16,18H,9-14,17H2,1-3H3,(H,30,37)(H,31,36)
InChIKeyTXSDYPCKEJMGMT-UHFFFAOYSA-N
XLogP3.90
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.50
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]ethylcarbamic acid;cyclobutane
CID 68562707
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
[4-[[2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]acetyl]amino]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174575199
(4-acetylpiperazin-1-yl) N-[1-[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]piperidin-2-yl]carbamate
CID 68564259
3-[2-aminoethyl(butan-2-yl)amino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one
CID 68566776
2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 57479223
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
2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]-N-piperidin-4-ylacetamide;propane-2-thiol
CID 143646843
2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-pentan-3-ylamino]-N-cyclohexylacetamide
CID 57479231
tert-butyl [4-[[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-cyclobutylcarbamoyl]-methylamino]piperidin-1-yl] carbonate
CID 68561858
6-chloro-3-[(3-chlorophenyl)methyl]-3-[2,2-dimethylpropyl-(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-indol-2-one
CID 70887965
3-[2-(4-acetylpiperazine-1-carbonyl)-5-fluoroanilino]-6-chloro-3-[(3-chlorophenyl)methyl]-1H-indol-2-one
CID 57479199

Frequently Asked Questions

What is the IUPAC name of (4-acetylpiperazin-1-yl) N-[2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]ethyl]carbamate?
The IUPAC name of (4-acetylpiperazin-1-yl) N-[2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]ethyl]carbamate (CID 68564562) is (4-acetylpiperazin-1-yl) N-[2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]ethyl]carbamate.
What is the SMILES notation for (4-acetylpiperazin-1-yl) N-[2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]ethyl]carbamate?
The canonical SMILES for (4-acetylpiperazin-1-yl) N-[2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]ethyl]carbamate is CC(=O)N1CCN(OC(=O)NCCN(C(C)C)C2(Cc3cccc(Cl)c3)C(=O)Nc3cc(Cl)ccc32)CC1.
What is the InChIKey of (4-acetylpiperazin-1-yl) N-[2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]ethyl]carbamate?
The InChIKey is TXSDYPCKEJMGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N5O4/c1-18(2)34(10-9-30-26(37)38-33-13-11-32(12-14-33)19(3)35)27(17-20-5-4-6-21(28)15-20)23-8-7-22(29)16-24(23)31-25(27)36/h4-8,15-16,18H,9-14,17H2,1-3H3,(H,30,37)(H,31,36).
What are the key properties of (4-acetylpiperazin-1-yl) N-[2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]ethyl]carbamate?
(4-acetylpiperazin-1-yl) N-[2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]ethyl]carbamate has a molecular weight of 562.50 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylpiperazin-1-yl) N-[2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]ethyl]carbamate is sourced from PubChem (CID 68564562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).