ethyl 4-[3-[4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate

C29H32F4N4O3 — CID 165372966

About ethyl 4-[3-[4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate

ethyl 4-[3-[4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate (PubChem CID 165372966) has the molecular formula C29H32F4N4O3 and a molecular weight of 560.59 g/mol. Its IUPAC name is ethyl 4-[3-[4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate
• PubChem CID: 165372966
• Molecular Formula: C29H32F4N4O3
• Molecular Weight: 560.59 g/mol
• Exact Mass: 560.24
• IUPAC Name: ethyl 4-[3-[4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate
• SMILES: CCOC(=O)c1ccc(NCC#Cc2cc3c(N[C@H]4CCN(C)C[C@@H]4F)cccc3n2CC(F)(F)F)c(OC)c1
• InChI: InChI=1S/C29H32F4N4O3/c1-4-40-28(38)19-10-11-25(27(15-19)39-3)34-13-6-7-20-16-21-23(35-24-12-14-36(2)17-22(24)30)8-5-9-26(21)37(20)18-29(31,32)33/h5,8-11,15-16,22,24,34-35H,4,12-14,17-18H2,1-3H3/t22-,24-/m0/s1
• InChIKey: RVYFAVDYNWKGQP-UPVQGACJSA-N
• XLogP: 5.31
• TPSA: 67.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.59
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate?

The IUPAC name of ethyl 4-[3-[4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate (CID 165372966) is ethyl 4-[3-[4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate.

What is the SMILES notation for ethyl 4-[3-[4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate?

The canonical SMILES for ethyl 4-[3-[4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate is CCOC(=O)c1ccc(NCC#Cc2cc3c(N[C@H]4CCN(C)C[C@@H]4F)cccc3n2CC(F)(F)F)c(OC)c1.

What is the InChIKey of ethyl 4-[3-[4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate?

The InChIKey is RVYFAVDYNWKGQP-UPVQGACJSA-N. The full InChI is InChI=1S/C29H32F4N4O3/c1-4-40-28(38)19-10-11-25(27(15-19)39-3)34-13-6-7-20-16-21-23(35-24-12-14-36(2)17-22(24)30)8-5-9-26(21)37(20)18-29(31,32)33/h5,8-11,15-16,22,24,34-35H,4,12-14,17-18H2,1-3H3/t22-,24-/m0/s1.

What are the key properties of ethyl 4-[3-[4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate?

ethyl 4-[3-[4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate has a molecular weight of 560.59 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[4-[[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzoate is sourced from PubChem (CID 165372966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).