4-chloro-1,5-dimethylindole-2-carboxylic acid;2-chloro-3-methylbenzaldehyde;ethyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-chloro-3-methylphenyl)prop-2-enoate;methyl 4-chloro-1,5-dimethylindole-2-carboxylate;methyl 4-chloro-5-methyl-1H-indole-2-carboxylate

C57H56Cl5N9O11 — CID 163628274

About 4-chloro-1,5-dimethylindole-2-carboxylic acid;2-chloro-3-methylbenzaldehyde;ethyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-chloro-3-methylphenyl)prop-2-enoate;methyl 4-chloro-1,5-dimethylindole-2-carboxylate;methyl 4-chloro-5-methyl-1H-indole-2-carboxylate

4-chloro-1,5-dimethylindole-2-carboxylic acid;2-chloro-3-methylbenzaldehyde;ethyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-chloro-3-methylphenyl)prop-2-enoate;methyl 4-chloro-1,5-dimethylindole-2-carboxylate;methyl 4-chloro-5-methyl-1H-indole-2-carboxylate (PubChem CID 163628274) has the molecular formula C57H56Cl5N9O11 and a molecular weight of 1220.39 g/mol. Its IUPAC name is 4-chloro-1,5-dimethylindole-2-carboxylic acid;2-chloro-3-methylbenzaldehyde;ethyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-chloro-3-methylphenyl)prop-2-enoate;methyl 4-chloro-1,5-dimethylindole-2-carboxylate;methyl 4-chloro-5-methyl-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: 4-chloro-1,5-dimethylindole-2-carboxylic acid;2-chloro-3-methylbenzaldehyde;ethyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-chloro-3-methylphenyl)prop-2-enoate;methyl 4-chloro-1,5-dimethylindole-2-carboxylate;methyl 4-chloro-5-methyl-1H-indole-2-carboxylate
• PubChem CID: 163628274
• Molecular Formula: C57H56Cl5N9O11
• Molecular Weight: 1220.39 g/mol
• Exact Mass: 1217.25
• IUPAC Name: 4-chloro-1,5-dimethylindole-2-carboxylic acid;2-chloro-3-methylbenzaldehyde;ethyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-chloro-3-methylphenyl)prop-2-enoate;methyl 4-chloro-1,5-dimethylindole-2-carboxylate;methyl 4-chloro-5-methyl-1H-indole-2-carboxylate
• SMILES: CCOC(=O)CN=[N+]=[N-].COC(=O)/C(=C/c1cccc(C)c1Cl)N=[N+]=[N-].COC(=O)c1cc2c(Cl)c(C)ccc2[nH]1.COC(=O)c1cc2c(Cl)c(C)ccc2n1C.Cc1ccc2c(cc(C(=O)O)n2C)c1Cl.Cc1cccc(C=O)c1Cl
• InChI: InChI=1S/C12H12ClNO2.C11H10ClN3O2.2C11H10ClNO2.C8H7ClO.C4H7N3O2/c1-7-4-5-9-8(11(7)13)6-10(14(9)2)12(15)16-3;1-7-4-3-5-8(10(7)12)6-9(14-15-13)11(16)17-2;1-6-3-4-8-7(10(6)12)5-9(13-8)11(14)15-2;1-6-3-4-8-7(10(6)12)5-9(11(14)15)13(8)2;1-6-3-2-4-7(5-10)8(6)9;1-2-9-4(8)3-6-7-5/h4-6H,1-3H3;3-6H,1-2H3;3-5,13H,1-2H3;3-5H,1-2H3,(H,14,15);2-5H,1H3;2-3H2,1H3/b;9-6-
• InChIKey: HTVRSKCGOAYIGA-QWBYYLFUSA-N
• XLogP: 15.47
• TPSA: 282.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1220.39
LogP ≤ 5	15.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,5-dimethylindole-2-carboxylic acid;2-chloro-3-methylbenzaldehyde;ethyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-chloro-3-methylphenyl)prop-2-enoate;methyl 4-chloro-1,5-dimethylindole-2-carboxylate;methyl 4-chloro-5-methyl-1H-indole-2-carboxylate?

The IUPAC name of 4-chloro-1,5-dimethylindole-2-carboxylic acid;2-chloro-3-methylbenzaldehyde;ethyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-chloro-3-methylphenyl)prop-2-enoate;methyl 4-chloro-1,5-dimethylindole-2-carboxylate;methyl 4-chloro-5-methyl-1H-indole-2-carboxylate (CID 163628274) is 4-chloro-1,5-dimethylindole-2-carboxylic acid;2-chloro-3-methylbenzaldehyde;ethyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-chloro-3-methylphenyl)prop-2-enoate;methyl 4-chloro-1,5-dimethylindole-2-carboxylate;methyl 4-chloro-5-methyl-1H-indole-2-carboxylate.

What is the SMILES notation for 4-chloro-1,5-dimethylindole-2-carboxylic acid;2-chloro-3-methylbenzaldehyde;ethyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-chloro-3-methylphenyl)prop-2-enoate;methyl 4-chloro-1,5-dimethylindole-2-carboxylate;methyl 4-chloro-5-methyl-1H-indole-2-carboxylate?

The canonical SMILES for 4-chloro-1,5-dimethylindole-2-carboxylic acid;2-chloro-3-methylbenzaldehyde;ethyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-chloro-3-methylphenyl)prop-2-enoate;methyl 4-chloro-1,5-dimethylindole-2-carboxylate;methyl 4-chloro-5-methyl-1H-indole-2-carboxylate is CCOC(=O)CN=[N+]=[N-].COC(=O)/C(=C/c1cccc(C)c1Cl)N=[N+]=[N-].COC(=O)c1cc2c(Cl)c(C)ccc2[nH]1.COC(=O)c1cc2c(Cl)c(C)ccc2n1C.Cc1ccc2c(cc(C(=O)O)n2C)c1Cl.Cc1cccc(C=O)c1Cl.

What is the InChIKey of 4-chloro-1,5-dimethylindole-2-carboxylic acid;2-chloro-3-methylbenzaldehyde;ethyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-chloro-3-methylphenyl)prop-2-enoate;methyl 4-chloro-1,5-dimethylindole-2-carboxylate;methyl 4-chloro-5-methyl-1H-indole-2-carboxylate?

The InChIKey is HTVRSKCGOAYIGA-QWBYYLFUSA-N. The full InChI is InChI=1S/C12H12ClNO2.C11H10ClN3O2.2C11H10ClNO2.C8H7ClO.C4H7N3O2/c1-7-4-5-9-8(11(7)13)6-10(14(9)2)12(15)16-3;1-7-4-3-5-8(10(7)12)6-9(14-15-13)11(16)17-2;1-6-3-4-8-7(10(6)12)5-9(13-8)11(14)15-2;1-6-3-4-8-7(10(6)12)5-9(11(14)15)13(8)2;1-6-3-2-4-7(5-10)8(6)9;1-2-9-4(8)3-6-7-5/h4-6H,1-3H3;3-6H,1-2H3;3-5,13H,1-2H3;3-5H,1-2H3,(H,14,15);2-5H,1H3;2-3H2,1H3/b;9-6-;;;;.

What are the key properties of 4-chloro-1,5-dimethylindole-2-carboxylic acid;2-chloro-3-methylbenzaldehyde;ethyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-chloro-3-methylphenyl)prop-2-enoate;methyl 4-chloro-1,5-dimethylindole-2-carboxylate;methyl 4-chloro-5-methyl-1H-indole-2-carboxylate?

4-chloro-1,5-dimethylindole-2-carboxylic acid;2-chloro-3-methylbenzaldehyde;ethyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-chloro-3-methylphenyl)prop-2-enoate;methyl 4-chloro-1,5-dimethylindole-2-carboxylate;methyl 4-chloro-5-methyl-1H-indole-2-carboxylate has a molecular weight of 1220.39 g/mol, XLogP of 15.47, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1,5-dimethylindole-2-carboxylic acid;2-chloro-3-methylbenzaldehyde;ethyl 2-azidoacetate;methyl (Z)-2-azido-3-(2-chloro-3-methylphenyl)prop-2-enoate;methyl 4-chloro-1,5-dimethylindole-2-carboxylate;methyl 4-chloro-5-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 163628274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).