3-(2-methoxyethoxy)-N-methyl-4-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide

C35H44F3N5O4 — CID 170251052

IUPAC3-(2-methoxyethoxy)-N-methyl-4-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
SMILESCNC(=O)c1ccc(NCC#Cc2cc3c(NC4CCC(C)(N5CCOCC5)CC4)cccc3n2CC(F)(F)F)c(OCCOC)c1
InChIInChI=1S/C35H44F3N5O4/c1-34(42-16-18-46-19-17-42)13-11-26(12-14-34)41-29-7-4-8-31-28(29)23-27(43(31)24-35(36,37)38)6-5-15-40-30-10-9-25(33(44)39-2)22-32(30)47-21-20-45-3/h4,7-10,22-23,26,40-41H,11-21,24H2,1-3H3,(H,39,44)
InChIKeyLLXUNVZTEDCZEH-UHFFFAOYSA-N
MW655.76 g/mol
LogP5.50
Rot. Bonds11

About 3-(2-methoxyethoxy)-N-methyl-4-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide

3-(2-methoxyethoxy)-N-methyl-4-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide (PubChem CID 170251052) has the molecular formula C35H44F3N5O4 and a molecular weight of 655.76 g/mol. Its IUPAC name is 3-(2-methoxyethoxy)-N-methyl-4-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide.

Molecular Properties

Compound Name3-(2-methoxyethoxy)-N-methyl-4-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
PubChem CID170251052
Molecular FormulaC35H44F3N5O4
Molecular Weight655.76 g/mol
Exact Mass655.33
IUPAC Name3-(2-methoxyethoxy)-N-methyl-4-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
SMILESCNC(=O)c1ccc(NCC#Cc2cc3c(NC4CCC(C)(N5CCOCC5)CC4)cccc3n2CC(F)(F)F)c(OCCOC)c1
InChIInChI=1S/C35H44F3N5O4/c1-34(42-16-18-46-19-17-42)13-11-26(12-14-34)41-29-7-4-8-31-28(29)23-27(43(31)24-35(36,37)38)6-5-15-40-30-10-9-25(33(44)39-2)22-32(30)47-21-20-45-3/h4,7-10,22-23,26,40-41H,11-21,24H2,1-3H3,(H,39,44)
InChIKeyLLXUNVZTEDCZEH-UHFFFAOYSA-N
XLogP5.50
TPSA89.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.76
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxy)-N-methyl-4-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
The IUPAC name of 3-(2-methoxyethoxy)-N-methyl-4-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide (CID 170251052) is 3-(2-methoxyethoxy)-N-methyl-4-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide.
What is the SMILES notation for 3-(2-methoxyethoxy)-N-methyl-4-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
The canonical SMILES for 3-(2-methoxyethoxy)-N-methyl-4-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide is CNC(=O)c1ccc(NCC#Cc2cc3c(NC4CCC(C)(N5CCOCC5)CC4)cccc3n2CC(F)(F)F)c(OCCOC)c1.
What is the InChIKey of 3-(2-methoxyethoxy)-N-methyl-4-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
The InChIKey is LLXUNVZTEDCZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F3N5O4/c1-34(42-16-18-46-19-17-42)13-11-26(12-14-34)41-29-7-4-8-31-28(29)23-27(43(31)24-35(36,37)38)6-5-15-40-30-10-9-25(33(44)39-2)22-32(30)47-21-20-45-3/h4,7-10,22-23,26,40-41H,11-21,24H2,1-3H3,(H,39,44).
What are the key properties of 3-(2-methoxyethoxy)-N-methyl-4-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
3-(2-methoxyethoxy)-N-methyl-4-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide has a molecular weight of 655.76 g/mol, XLogP of 5.50, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxy)-N-methyl-4-[3-[4-[(4-methyl-4-morpholin-4-ylcyclohexyl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide is sourced from PubChem (CID 170251052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).