7-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]-1-methyl-5-(2-pyrrolidin-1-ylethylamino)indole-3-carboxylic acid

C45H53Cl2N7O4 — CID 145363632

About 7-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]-1-methyl-5-(2-pyrrolidin-1-ylethylamino)indole-3-carboxylic acid

7-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]-1-methyl-5-(2-pyrrolidin-1-ylethylamino)indole-3-carboxylic acid (PubChem CID 145363632) has the molecular formula C45H53Cl2N7O4 and a molecular weight of 826.87 g/mol. Its IUPAC name is 7-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]-1-methyl-5-(2-pyrrolidin-1-ylethylamino)indole-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]-1-methyl-5-(2-pyrrolidin-1-ylethylamino)indole-3-carboxylic acid
• PubChem CID: 145363632
• Molecular Formula: C45H53Cl2N7O4
• Molecular Weight: 826.87 g/mol
• Exact Mass: 825.35
• IUPAC Name: 7-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]-1-methyl-5-(2-pyrrolidin-1-ylethylamino)indole-3-carboxylic acid
• SMILES: Cc1cc(OCCCc2c(C=O)n(CCN(C)c3cc(NCCN4CCCC4)cc4c(C(=O)O)cn(C)c34)c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
• InChI: InChI=1S/C45H53Cl2N7O4/c1-27-21-32(22-28(2)42(27)47)58-20-10-11-33-34-12-13-37(46)41(40-29(3)49-52(7)30(40)4)44(34)54(39(33)26-55)19-18-50(5)38-24-31(48-14-17-53-15-8-9-16-53)23-35-36(45(56)57)25-51(6)43(35)38/h12-13,21-26,48H,8-11,14-20H2,1-7H3,(H,56,57)
• InChIKey: AXKPNNVWCQZXOI-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 109.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.87
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]-1-methyl-5-(2-pyrrolidin-1-ylethylamino)indole-3-carboxylic acid?

The IUPAC name of 7-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]-1-methyl-5-(2-pyrrolidin-1-ylethylamino)indole-3-carboxylic acid (CID 145363632) is 7-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]-1-methyl-5-(2-pyrrolidin-1-ylethylamino)indole-3-carboxylic acid.

What is the SMILES notation for 7-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]-1-methyl-5-(2-pyrrolidin-1-ylethylamino)indole-3-carboxylic acid?

The canonical SMILES for 7-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]-1-methyl-5-(2-pyrrolidin-1-ylethylamino)indole-3-carboxylic acid is Cc1cc(OCCCc2c(C=O)n(CCN(C)c3cc(NCCN4CCCC4)cc4c(C(=O)O)cn(C)c34)c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl.

What is the InChIKey of 7-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]-1-methyl-5-(2-pyrrolidin-1-ylethylamino)indole-3-carboxylic acid?

The InChIKey is AXKPNNVWCQZXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53Cl2N7O4/c1-27-21-32(22-28(2)42(27)47)58-20-10-11-33-34-12-13-37(46)41(40-29(3)49-52(7)30(40)4)44(34)54(39(33)26-55)19-18-50(5)38-24-31(48-14-17-53-15-8-9-16-53)23-35-36(45(56)57)25-51(6)43(35)38/h12-13,21-26,48H,8-11,14-20H2,1-7H3,(H,56,57).

What are the key properties of 7-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]-1-methyl-5-(2-pyrrolidin-1-ylethylamino)indole-3-carboxylic acid?

7-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]-1-methyl-5-(2-pyrrolidin-1-ylethylamino)indole-3-carboxylic acid has a molecular weight of 826.87 g/mol, XLogP of 9.24, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]-1-methyl-5-(2-pyrrolidin-1-ylethylamino)indole-3-carboxylic acid is sourced from PubChem (CID 145363632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).