N-ethyl-3-methoxy-4-[3-[4-[[4-(1-morpholin-4-ylethenyl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide

C35H42F3N5O3 — CID 156712649

About N-ethyl-3-methoxy-4-[3-[4-[[4-(1-morpholin-4-ylethenyl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide

N-ethyl-3-methoxy-4-[3-[4-[[4-(1-morpholin-4-ylethenyl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide (PubChem CID 156712649) has the molecular formula C35H42F3N5O3 and a molecular weight of 637.75 g/mol. Its IUPAC name is N-ethyl-3-methoxy-4-[3-[4-[[4-(1-morpholin-4-ylethenyl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide.

Molecular Properties

• Compound Name: N-ethyl-3-methoxy-4-[3-[4-[[4-(1-morpholin-4-ylethenyl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
• PubChem CID: 156712649
• Molecular Formula: C35H42F3N5O3
• Molecular Weight: 637.75 g/mol
• Exact Mass: 637.32
• IUPAC Name: N-ethyl-3-methoxy-4-[3-[4-[[4-(1-morpholin-4-ylethenyl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
• SMILES: C=C(C1CCC(Nc2cccc3c2cc(C#CCNc2ccc(C(=O)NCC)cc2OC)n3CC(F)(F)F)CC1)N1CCOCC1
• InChI: InChI=1S/C35H42F3N5O3/c1-4-39-34(44)26-12-15-31(33(21-26)45-3)40-16-6-7-28-22-29-30(8-5-9-32(29)43(28)23-35(36,37)38)41-27-13-10-25(11-14-27)24(2)42-17-19-46-20-18-42/h5,8-9,12,15,21-22,25,27,40-41H,2,4,10-11,13-14,16-20,23H2,1,3H3,(H,39,44)
• InChIKey: NWSWOFVJKZNHRI-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 79.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.75
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
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 N-ethyl-3-methoxy-4-[3-[4-[[4-(1-morpholin-4-ylethenyl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?

The IUPAC name of N-ethyl-3-methoxy-4-[3-[4-[[4-(1-morpholin-4-ylethenyl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide (CID 156712649) is N-ethyl-3-methoxy-4-[3-[4-[[4-(1-morpholin-4-ylethenyl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide.

What is the SMILES notation for N-ethyl-3-methoxy-4-[3-[4-[[4-(1-morpholin-4-ylethenyl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?

The canonical SMILES for N-ethyl-3-methoxy-4-[3-[4-[[4-(1-morpholin-4-ylethenyl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide is C=C(C1CCC(Nc2cccc3c2cc(C#CCNc2ccc(C(=O)NCC)cc2OC)n3CC(F)(F)F)CC1)N1CCOCC1.

What is the InChIKey of N-ethyl-3-methoxy-4-[3-[4-[[4-(1-morpholin-4-ylethenyl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?

The InChIKey is NWSWOFVJKZNHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F3N5O3/c1-4-39-34(44)26-12-15-31(33(21-26)45-3)40-16-6-7-28-22-29-30(8-5-9-32(29)43(28)23-35(36,37)38)41-27-13-10-25(11-14-27)24(2)42-17-19-46-20-18-42/h5,8-9,12,15,21-22,25,27,40-41H,2,4,10-11,13-14,16-20,23H2,1,3H3,(H,39,44).

What are the key properties of N-ethyl-3-methoxy-4-[3-[4-[[4-(1-morpholin-4-ylethenyl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?

N-ethyl-3-methoxy-4-[3-[4-[[4-(1-morpholin-4-ylethenyl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide has a molecular weight of 637.75 g/mol, XLogP of 6.24, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-3-methoxy-4-[3-[4-[[4-(1-morpholin-4-ylethenyl)cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide is sourced from PubChem (CID 156712649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).