4-amino-2-chlorobenzoic acid;2-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide;methyl 4-amino-2-chlorobenzoate

C42H45Cl3FN7O7 — CID 159941549

About 4-amino-2-chlorobenzoic acid;2-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide;methyl 4-amino-2-chlorobenzoate

4-amino-2-chlorobenzoic acid;2-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide;methyl 4-amino-2-chlorobenzoate (PubChem CID 159941549) has the molecular formula C42H45Cl3FN7O7 and a molecular weight of 885.22 g/mol. Its IUPAC name is 4-amino-2-chlorobenzoic acid;2-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide;methyl 4-amino-2-chlorobenzoate.

Molecular Properties

• Compound Name: 4-amino-2-chlorobenzoic acid;2-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide;methyl 4-amino-2-chlorobenzoate
• PubChem CID: 159941549
• Molecular Formula: C42H45Cl3FN7O7
• Molecular Weight: 885.22 g/mol
• Exact Mass: 883.24
• IUPAC Name: 4-amino-2-chlorobenzoic acid;2-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide;methyl 4-amino-2-chlorobenzoate
• SMILES: COC(=O)c1ccc(N)cc1Cl.Cc1c(C(=O)C(=O)N(C)C)c2cc(C(=O)N3C[C@H](C)N(Cc4ccc(F)cc4)C[C@H]3C)c(Cl)cc2n1N.Nc1ccc(C(=O)O)c(Cl)c1
• InChI: InChI=1S/C27H31ClFN5O3.C8H8ClNO2.C7H6ClNO2/c1-15-13-33(16(2)12-32(15)14-18-6-8-19(29)9-7-18)26(36)20-10-21-23(11-22(20)28)34(30)17(3)24(21)25(35)27(37)31(4)5;1-12-8(11)6-3-2-5(10)4-7(6)9;8-6-3-4(9)1-2-5(6)7(10)11/h6-11,15-16H,12-14,30H2,1-5H3;2-4H,10H2,1H3;1-3H,9H2,(H,10,11)/t15-,16+;;/m0../s1
• InChIKey: OAYFWXZVOBXCJS-SLAHTUFOSA-N
• XLogP: 6.79
• TPSA: 207.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.22
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-chlorobenzoic acid;2-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide;methyl 4-amino-2-chlorobenzoate?

The IUPAC name of 4-amino-2-chlorobenzoic acid;2-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide;methyl 4-amino-2-chlorobenzoate (CID 159941549) is 4-amino-2-chlorobenzoic acid;2-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide;methyl 4-amino-2-chlorobenzoate.

What is the SMILES notation for 4-amino-2-chlorobenzoic acid;2-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide;methyl 4-amino-2-chlorobenzoate?

The canonical SMILES for 4-amino-2-chlorobenzoic acid;2-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide;methyl 4-amino-2-chlorobenzoate is COC(=O)c1ccc(N)cc1Cl.Cc1c(C(=O)C(=O)N(C)C)c2cc(C(=O)N3C[C@H](C)N(Cc4ccc(F)cc4)C[C@H]3C)c(Cl)cc2n1N.Nc1ccc(C(=O)O)c(Cl)c1.

What is the InChIKey of 4-amino-2-chlorobenzoic acid;2-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide;methyl 4-amino-2-chlorobenzoate?

The InChIKey is OAYFWXZVOBXCJS-SLAHTUFOSA-N. The full InChI is InChI=1S/C27H31ClFN5O3.C8H8ClNO2.C7H6ClNO2/c1-15-13-33(16(2)12-32(15)14-18-6-8-19(29)9-7-18)26(36)20-10-21-23(11-22(20)28)34(30)17(3)24(21)25(35)27(37)31(4)5;1-12-8(11)6-3-2-5(10)4-7(6)9;8-6-3-4(9)1-2-5(6)7(10)11/h6-11,15-16H,12-14,30H2,1-5H3;2-4H,10H2,1H3;1-3H,9H2,(H,10,11)/t15-,16+;;/m0../s1.

What are the key properties of 4-amino-2-chlorobenzoic acid;2-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide;methyl 4-amino-2-chlorobenzoate?

4-amino-2-chlorobenzoic acid;2-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide;methyl 4-amino-2-chlorobenzoate has a molecular weight of 885.22 g/mol, XLogP of 6.79, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-chlorobenzoic acid;2-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide;methyl 4-amino-2-chlorobenzoate is sourced from PubChem (CID 159941549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).