ethane;N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-[[(3E,5E)-5-methoxyhepta-1,3,5-trien-4-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C29H38F4N4O — CID 177247570

About ethane;N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-[[(3E,5E)-5-methoxyhepta-1,3,5-trien-4-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

ethane;N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-[[(3E,5E)-5-methoxyhepta-1,3,5-trien-4-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 177247570) has the molecular formula C29H38F4N4O and a molecular weight of 534.64 g/mol. Its IUPAC name is ethane;N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-[[(3E,5E)-5-methoxyhepta-1,3,5-trien-4-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

• Compound Name: ethane;N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-[[(3E,5E)-5-methoxyhepta-1,3,5-trien-4-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• PubChem CID: 177247570
• Molecular Formula: C29H38F4N4O
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.30
• IUPAC Name: ethane;N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-[[(3E,5E)-5-methoxyhepta-1,3,5-trien-4-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
• SMILES: C=C/C=C(NCC#Cc1cc2c(NC3CCN(C)CC3F)cccc2n1CC(F)(F)F)\C(=C/C)OC.CC
• InChI: InChI=1S/C27H32F4N4O.C2H6/c1-5-9-24(26(6-2)36-4)32-14-8-10-19-16-20-22(33-23-13-15-34(3)17-21(23)28)11-7-12-25(20)35(19)18-27(29,30)31;1-2/h5-7,9,11-12,16,21,23,32-33H,1,13-15,17-18H2,2-4H3;1-2H3/b24-9+,26-6+
• InChIKey: GURUWHYIQWPGFK-MRYQCEBESA-N
• XLogP: 6.25
• TPSA: 41.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-[[(3E,5E)-5-methoxyhepta-1,3,5-trien-4-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The IUPAC name of ethane;N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-[[(3E,5E)-5-methoxyhepta-1,3,5-trien-4-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 177247570) is ethane;N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-[[(3E,5E)-5-methoxyhepta-1,3,5-trien-4-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

What is the SMILES notation for ethane;N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-[[(3E,5E)-5-methoxyhepta-1,3,5-trien-4-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The canonical SMILES for ethane;N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-[[(3E,5E)-5-methoxyhepta-1,3,5-trien-4-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is C=C/C=C(NCC#Cc1cc2c(NC3CCN(C)CC3F)cccc2n1CC(F)(F)F)\C(=C/C)OC.CC.

What is the InChIKey of ethane;N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-[[(3E,5E)-5-methoxyhepta-1,3,5-trien-4-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

The InChIKey is GURUWHYIQWPGFK-MRYQCEBESA-N. The full InChI is InChI=1S/C27H32F4N4O.C2H6/c1-5-9-24(26(6-2)36-4)32-14-8-10-19-16-20-22(33-23-13-15-34(3)17-21(23)28)11-7-12-25(20)35(19)18-27(29,30)31;1-2/h5-7,9,11-12,16,21,23,32-33H,1,13-15,17-18H2,2-4H3;1-2H3/b24-9+,26-6+;.

What are the key properties of ethane;N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-[[(3E,5E)-5-methoxyhepta-1,3,5-trien-4-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?

ethane;N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-[[(3E,5E)-5-methoxyhepta-1,3,5-trien-4-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 534.64 g/mol, XLogP of 6.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-(3-fluoro-1-methylpiperidin-4-yl)-2-[3-[[(3E,5E)-5-methoxyhepta-1,3,5-trien-4-yl]amino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 177247570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).