2-[6-chloro-5-[(2R,5S)-4-(2,3-dihydro-1H-inden-1-yl)-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide

C29H33ClN4O3 — CID 46232502

About 2-[6-chloro-5-[(2R,5S)-4-(2,3-dihydro-1H-inden-1-yl)-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide

2-[6-chloro-5-[(2R,5S)-4-(2,3-dihydro-1H-inden-1-yl)-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide (PubChem CID 46232502) has the molecular formula C29H33ClN4O3 and a molecular weight of 521.06 g/mol. Its IUPAC name is 2-[6-chloro-5-[(2R,5S)-4-(2,3-dihydro-1H-inden-1-yl)-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-[6-chloro-5-[(2R,5S)-4-(2,3-dihydro-1H-inden-1-yl)-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide
• PubChem CID: 46232502
• Molecular Formula: C29H33ClN4O3
• Molecular Weight: 521.06 g/mol
• Exact Mass: 520.22
• IUPAC Name: 2-[6-chloro-5-[(2R,5S)-4-(2,3-dihydro-1H-inden-1-yl)-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide
• SMILES: C[C@@H]1CN(C2CCc3ccccc32)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl
• InChI: InChI=1S/C29H33ClN4O3/c1-17-15-34(18(2)14-33(17)25-11-10-19-8-6-7-9-20(19)25)28(36)22-12-21-23(27(35)29(37)31(3)4)16-32(5)26(21)13-24(22)30/h6-9,12-13,16-18,25H,10-11,14-15H2,1-5H3/t17-,18+,25?/m0/s1
• InChIKey: MWISVEFCAQRLQT-SVSOVTBISA-N
• XLogP: 4.32
• TPSA: 65.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.06
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-[(2R,5S)-4-(2,3-dihydro-1H-inden-1-yl)-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide?

The IUPAC name of 2-[6-chloro-5-[(2R,5S)-4-(2,3-dihydro-1H-inden-1-yl)-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide (CID 46232502) is 2-[6-chloro-5-[(2R,5S)-4-(2,3-dihydro-1H-inden-1-yl)-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide.

What is the SMILES notation for 2-[6-chloro-5-[(2R,5S)-4-(2,3-dihydro-1H-inden-1-yl)-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide?

The canonical SMILES for 2-[6-chloro-5-[(2R,5S)-4-(2,3-dihydro-1H-inden-1-yl)-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide is C[C@@H]1CN(C2CCc3ccccc32)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl.

What is the InChIKey of 2-[6-chloro-5-[(2R,5S)-4-(2,3-dihydro-1H-inden-1-yl)-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide?

The InChIKey is MWISVEFCAQRLQT-SVSOVTBISA-N. The full InChI is InChI=1S/C29H33ClN4O3/c1-17-15-34(18(2)14-33(17)25-11-10-19-8-6-7-9-20(19)25)28(36)22-12-21-23(27(35)29(37)31(3)4)16-32(5)26(21)13-24(22)30/h6-9,12-13,16-18,25H,10-11,14-15H2,1-5H3/t17-,18+,25?/m0/s1.

What are the key properties of 2-[6-chloro-5-[(2R,5S)-4-(2,3-dihydro-1H-inden-1-yl)-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide?

2-[6-chloro-5-[(2R,5S)-4-(2,3-dihydro-1H-inden-1-yl)-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide has a molecular weight of 521.06 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-chloro-5-[(2R,5S)-4-(2,3-dihydro-1H-inden-1-yl)-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide is sourced from PubChem (CID 46232502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).