methyl 6-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-6-oxohexanoate

C34H40F3N5O5 — CID 166555104

About methyl 6-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-6-oxohexanoate

methyl 6-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-6-oxohexanoate (PubChem CID 166555104) has the molecular formula C34H40F3N5O5 and a molecular weight of 655.72 g/mol. Its IUPAC name is methyl 6-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-6-oxohexanoate.

Molecular Properties

• Compound Name: methyl 6-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-6-oxohexanoate
• PubChem CID: 166555104
• Molecular Formula: C34H40F3N5O5
• Molecular Weight: 655.72 g/mol
• Exact Mass: 655.30
• IUPAC Name: methyl 6-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-6-oxohexanoate
• SMILES: CNC(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(C(=O)CCCCC(=O)OC)CC4)cccc3n2CC(F)(F)F)c(OC)c1
• InChI: InChI=1S/C34H40F3N5O5/c1-38-33(45)23-13-14-28(30(20-23)46-2)39-17-7-8-25-21-26-27(9-6-10-29(26)42(25)22-34(35,36)37)40-24-15-18-41(19-16-24)31(43)11-4-5-12-32(44)47-3/h6,9-10,13-14,20-21,24,39-40H,4-5,11-12,15-19,22H2,1-3H3,(H,38,45)
• InChIKey: ZUUGYAWKQGORPS-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 113.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.72
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-6-oxohexanoate?

The IUPAC name of methyl 6-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-6-oxohexanoate (CID 166555104) is methyl 6-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-6-oxohexanoate.

What is the SMILES notation for methyl 6-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-6-oxohexanoate?

The canonical SMILES for methyl 6-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-6-oxohexanoate is CNC(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(C(=O)CCCCC(=O)OC)CC4)cccc3n2CC(F)(F)F)c(OC)c1.

What is the InChIKey of methyl 6-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-6-oxohexanoate?

The InChIKey is ZUUGYAWKQGORPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N5O5/c1-38-33(45)23-13-14-28(30(20-23)46-2)39-17-7-8-25-21-26-27(9-6-10-29(26)42(25)22-34(35,36)37)40-24-15-18-41(19-16-24)31(43)11-4-5-12-32(44)47-3/h6,9-10,13-14,20-21,24,39-40H,4-5,11-12,15-19,22H2,1-3H3,(H,38,45).

What are the key properties of methyl 6-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-6-oxohexanoate?

methyl 6-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-6-oxohexanoate has a molecular weight of 655.72 g/mol, XLogP of 5.17, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]-6-oxohexanoate is sourced from PubChem (CID 166555104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).