2-[[1-[(4-chlorophenyl)methyl]indol-5-yl]amino]-5-[2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid

C45H36ClF3N6O5 — CID 153120366

About 2-[[1-[(4-chlorophenyl)methyl]indol-5-yl]amino]-5-[2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid

2-[[1-[(4-chlorophenyl)methyl]indol-5-yl]amino]-5-[2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid (PubChem CID 153120366) has the molecular formula C45H36ClF3N6O5 and a molecular weight of 833.27 g/mol. Its IUPAC name is 2-[[1-[(4-chlorophenyl)methyl]indol-5-yl]amino]-5-[2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[1-[(4-chlorophenyl)methyl]indol-5-yl]amino]-5-[2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid
• PubChem CID: 153120366
• Molecular Formula: C45H36ClF3N6O5
• Molecular Weight: 833.27 g/mol
• Exact Mass: 832.24
• IUPAC Name: 2-[[1-[(4-chlorophenyl)methyl]indol-5-yl]amino]-5-[2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid
• SMILES: COC(=O)c1cc(C2CC2)cnc1N(C(=O)C(F)(F)F)c1ccc2[nH]c(CC3CC3c3cnc(Nc4ccc5c(ccn5Cc5ccc(Cl)cc5)c4)c(C(=O)O)c3)cc2c1
• InChI: InChI=1S/C45H36ClF3N6O5/c1-60-43(58)37-19-29(25-4-5-25)21-51-41(37)55(44(59)45(47,48)49)34-9-10-38-28(17-34)16-33(52-38)15-27-18-35(27)30-20-36(42(56)57)40(50-22-30)53-32-8-11-39-26(14-32)12-13-54(39)23-24-2-6-31(46)7-3-24/h2-3,6-14,16-17,19-22,25,27,35,52H,4-5,15,18,23H2,1H3,(H,50,53)(H,56,57)
• InChIKey: VUSMRHYHWQMOMN-UHFFFAOYSA-N
• XLogP: 10.29
• TPSA: 142.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.27
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-chlorophenyl)methyl]indol-5-yl]amino]-5-[2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid?

The IUPAC name of 2-[[1-[(4-chlorophenyl)methyl]indol-5-yl]amino]-5-[2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid (CID 153120366) is 2-[[1-[(4-chlorophenyl)methyl]indol-5-yl]amino]-5-[2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[[1-[(4-chlorophenyl)methyl]indol-5-yl]amino]-5-[2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid?

The canonical SMILES for 2-[[1-[(4-chlorophenyl)methyl]indol-5-yl]amino]-5-[2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid is COC(=O)c1cc(C2CC2)cnc1N(C(=O)C(F)(F)F)c1ccc2[nH]c(CC3CC3c3cnc(Nc4ccc5c(ccn5Cc5ccc(Cl)cc5)c4)c(C(=O)O)c3)cc2c1.

What is the InChIKey of 2-[[1-[(4-chlorophenyl)methyl]indol-5-yl]amino]-5-[2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid?

The InChIKey is VUSMRHYHWQMOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36ClF3N6O5/c1-60-43(58)37-19-29(25-4-5-25)21-51-41(37)55(44(59)45(47,48)49)34-9-10-38-28(17-34)16-33(52-38)15-27-18-35(27)30-20-36(42(56)57)40(50-22-30)53-32-8-11-39-26(14-32)12-13-54(39)23-24-2-6-31(46)7-3-24/h2-3,6-14,16-17,19-22,25,27,35,52H,4-5,15,18,23H2,1H3,(H,50,53)(H,56,57).

What are the key properties of 2-[[1-[(4-chlorophenyl)methyl]indol-5-yl]amino]-5-[2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid?

2-[[1-[(4-chlorophenyl)methyl]indol-5-yl]amino]-5-[2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid has a molecular weight of 833.27 g/mol, XLogP of 10.29, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[(4-chlorophenyl)methyl]indol-5-yl]amino]-5-[2-[[5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)-(2,2,2-trifluoroacetyl)amino]-1H-indol-2-yl]methyl]cyclopropyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 153120366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).