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

C27H31Cl2N5O4 — CID 68564259

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

(4-acetylpiperazin-1-yl) N-[1-[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]piperidin-2-yl]carbamate (PubChem CID 68564259) has the molecular formula C27H31Cl2N5O4 and a molecular weight of 560.48 g/mol. Its IUPAC name is (4-acetylpiperazin-1-yl) N-[1-[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]piperidin-2-yl]carbamate.

Molecular Properties

• Compound Name: (4-acetylpiperazin-1-yl) N-[1-[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]piperidin-2-yl]carbamate
• PubChem CID: 68564259
• Molecular Formula: C27H31Cl2N5O4
• Molecular Weight: 560.48 g/mol
• Exact Mass: 559.18
• IUPAC Name: (4-acetylpiperazin-1-yl) N-[1-[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]piperidin-2-yl]carbamate
• SMILES: CC(=O)N1CCN(OC(=O)NC2CCCCN2[C@]2(Cc3cccc(Cl)c3)C(=O)Nc3cc(Cl)ccc32)CC1
• InChI: InChI=1S/C27H31Cl2N5O4/c1-18(35)32-11-13-33(14-12-32)38-26(37)31-24-7-2-3-10-34(24)27(17-19-5-4-6-20(28)15-19)22-9-8-21(29)16-23(22)30-25(27)36/h4-6,8-9,15-16,24H,2-3,7,10-14,17H2,1H3,(H,30,36)(H,31,37)/t24?,27-/m0/s1
• InChIKey: XYZCAFHRIQXKCK-WKDCXCOVSA-N
• XLogP: 4.00
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.48
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4-acetylpiperazin-1-yl) N-[1-[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]piperidin-2-yl]carbamate?

The IUPAC name of (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) is (4-acetylpiperazin-1-yl) N-[1-[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]piperidin-2-yl]carbamate.

What is the SMILES notation for (4-acetylpiperazin-1-yl) N-[1-[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]piperidin-2-yl]carbamate?

The canonical SMILES for (4-acetylpiperazin-1-yl) N-[1-[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]piperidin-2-yl]carbamate is CC(=O)N1CCN(OC(=O)NC2CCCCN2[C@]2(Cc3cccc(Cl)c3)C(=O)Nc3cc(Cl)ccc32)CC1.

What is the InChIKey of (4-acetylpiperazin-1-yl) N-[1-[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]piperidin-2-yl]carbamate?

The InChIKey is XYZCAFHRIQXKCK-WKDCXCOVSA-N. The full InChI is InChI=1S/C27H31Cl2N5O4/c1-18(35)32-11-13-33(14-12-32)38-26(37)31-24-7-2-3-10-34(24)27(17-19-5-4-6-20(28)15-19)22-9-8-21(29)16-23(22)30-25(27)36/h4-6,8-9,15-16,24H,2-3,7,10-14,17H2,1H3,(H,30,36)(H,31,37)/t24?,27-/m0/s1.

What are the key properties of (4-acetylpiperazin-1-yl) N-[1-[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]piperidin-2-yl]carbamate?

(4-acetylpiperazin-1-yl) N-[1-[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]piperidin-2-yl]carbamate has a molecular weight of 560.48 g/mol, XLogP of 4.00, 5 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-[1-[(3S)-6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]piperidin-2-yl]carbamate is sourced from PubChem (CID 68564259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).