(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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).