4-[3-[4-[(1-ethylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde;N-methylmethanamine

C30H38F3N5O2 — CID 156712956

About 4-[3-[4-[(1-ethylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde;N-methylmethanamine

4-[3-[4-[(1-ethylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde;N-methylmethanamine (PubChem CID 156712956) has the molecular formula C30H38F3N5O2 and a molecular weight of 557.66 g/mol. Its IUPAC name is 4-[3-[4-[(1-ethylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde;N-methylmethanamine.

Molecular Properties

• Compound Name: 4-[3-[4-[(1-ethylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde;N-methylmethanamine
• PubChem CID: 156712956
• Molecular Formula: C30H38F3N5O2
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.30
• IUPAC Name: 4-[3-[4-[(1-ethylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde;N-methylmethanamine
• SMILES: CCN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(C=O)cc2OC)n3CC(F)(F)F)CC1.CNC
• InChI: InChI=1S/C28H31F3N4O2.C2H7N/c1-3-34-14-11-21(12-15-34)33-24-7-4-8-26-23(24)17-22(35(26)19-28(29,30)31)6-5-13-32-25-10-9-20(18-36)16-27(25)37-2;1-3-2/h4,7-10,16-18,21,32-33H,3,11-15,19H2,1-2H3;3H,1-2H3
• InChIKey: YWEGZIGXDHQOGO-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 70.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(1-ethylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde;N-methylmethanamine?

The IUPAC name of 4-[3-[4-[(1-ethylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde;N-methylmethanamine (CID 156712956) is 4-[3-[4-[(1-ethylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde;N-methylmethanamine.

What is the SMILES notation for 4-[3-[4-[(1-ethylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde;N-methylmethanamine?

The canonical SMILES for 4-[3-[4-[(1-ethylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde;N-methylmethanamine is CCN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(C=O)cc2OC)n3CC(F)(F)F)CC1.CNC.

What is the InChIKey of 4-[3-[4-[(1-ethylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde;N-methylmethanamine?

The InChIKey is YWEGZIGXDHQOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O2.C2H7N/c1-3-34-14-11-21(12-15-34)33-24-7-4-8-26-23(24)17-22(35(26)19-28(29,30)31)6-5-13-32-25-10-9-20(18-36)16-27(25)37-2;1-3-2/h4,7-10,16-18,21,32-33H,3,11-15,19H2,1-2H3;3H,1-2H3.

What are the key properties of 4-[3-[4-[(1-ethylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde;N-methylmethanamine?

4-[3-[4-[(1-ethylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde;N-methylmethanamine has a molecular weight of 557.66 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[(1-ethylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxybenzaldehyde;N-methylmethanamine is sourced from PubChem (CID 156712956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).