2-[[1-[(2-chlorophenyl)methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate

C₄₅H₃₈ClF₃N₆O₅ — CID 144619135

About 2-[[1-[(2-chlorophenyl)methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate

2-[[1-[(2-chlorophenyl)methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate (PubChem CID 144619135) has the molecular formula C₄₅H₃₈ClF₃N₆O₅ and a molecular weight of 835.28 g/mol. Its IUPAC name is 2-[[1-[(2-chlorophenyl)methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-[[1-[(2-chlorophenyl)methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
• PubChem CID: 144619135
• Molecular Formula: C₄₅H₃₈ClF₃N₆O₅
• Molecular Weight: 835.28 g/mol
• Exact Mass: 834.25
• IUPAC Name: 2-[[1-[(2-chlorophenyl)methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate
• SMILES: COC(=O)c1cc(C2CC2)cnc1N(C(=O)C(F)(F)F)c1ccc2[nH]c(C)cc2c1.O=C(O)c1cc(C2CC2)cnc1Nc1ccc2c(ccn2Cc2ccccc2Cl)c1
• InChI: InChI=1S/C24H20ClN3O2.C21H18F3N3O3/c25-21-4-2-1-3-17(21)14-28-10-9-16-11-19(7-8-22(16)28)27-23-20(24(29)30)12-18(13-26-23)15-5-6-15;1-11-7-13-8-15(5-6-17(13)26-11)27(20(29)21(22,23)24)18-16(19(28)30-2)9-14(10-25-18)12-3-4-12/h1-4,7-13,15H,5-6,14H2,(H,26,27)(H,29,30);5-10,12,26H,3-4H2,1-2H3
• InChIKey: HIHPIIGIRXTPDI-UHFFFAOYSA-N
• XLogP: 10.82
• TPSA: 142.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.28
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate?

The IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate (CID 144619135) is 2-[[1-[(2-chlorophenyl)methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate.

What is the SMILES notation for 2-[[1-[(2-chlorophenyl)methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate?

The canonical SMILES for 2-[[1-[(2-chlorophenyl)methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate is COC(=O)c1cc(C2CC2)cnc1N(C(=O)C(F)(F)F)c1ccc2[nH]c(C)cc2c1.O=C(O)c1cc(C2CC2)cnc1Nc1ccc2c(ccn2Cc2ccccc2Cl)c1.

What is the InChIKey of 2-[[1-[(2-chlorophenyl)methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate?

The InChIKey is HIHPIIGIRXTPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2.C21H18F3N3O3/c25-21-4-2-1-3-17(21)14-28-10-9-16-11-19(7-8-22(16)28)27-23-20(24(29)30)12-18(13-26-23)15-5-6-15;1-11-7-13-8-15(5-6-17(13)26-11)27(20(29)21(22,23)24)18-16(19(28)30-2)9-14(10-25-18)12-3-4-12/h1-4,7-13,15H,5-6,14H2,(H,26,27)(H,29,30);5-10,12,26H,3-4H2,1-2H3.

What are the key properties of 2-[[1-[(2-chlorophenyl)methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate?

2-[[1-[(2-chlorophenyl)methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate has a molecular weight of 835.28 g/mol, XLogP of 10.82, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[(2-chlorophenyl)methyl]indol-5-yl]amino]-5-cyclopropylpyridine-3-carboxylic acid;methyl 5-cyclopropyl-2-[(2-methyl-1H-indol-5-yl)-(2,2,2-trifluoroacetyl)amino]pyridine-3-carboxylate is sourced from PubChem (CID 144619135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144619135 — identifiers, structure, computed properties (public domain)

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