3-methoxy-N,N-dimethyl-4-[3-[4-[[4-[2-[2-[2-[2-[[2-(4-propan-2-yltriazol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide

C44H60F3N9O6 — CID 171637985

IUPAC3-methoxy-N,N-dimethyl-4-[3-[4-[[4-[2-[2-[2-[2-[[2-(4-propan-2-yltriazol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
SMILESCOc1cc(C(=O)N(C)C)ccc1NCC#Cc1cc2c(NC3CCC(NCCOCCOCCOCCNC(=O)Cn4cc(C(C)C)nn4)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C44H60F3N9O6/c1-31(2)39-28-55(53-52-39)29-42(57)50-19-21-61-23-25-62-24-22-60-20-18-48-33-12-14-34(15-13-33)51-37-9-6-10-40-36(37)27-35(56(40)30-44(45,46)47)8-7-17-49-38-16-11-32(26-41(38)59-5)43(58)54(3)4/h6,9-11,16,26-28,31,33-34,48-49,51H,12-15,17-25,29-30H2,1-5H3,(H,50,57)
InChIKeyGADCOMKWGGDKMZ-UHFFFAOYSA-N
MW868.01 g/mol
LogP5.27
Rot. Bonds23

About 3-methoxy-N,N-dimethyl-4-[3-[4-[[4-[2-[2-[2-[2-[[2-(4-propan-2-yltriazol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide

3-methoxy-N,N-dimethyl-4-[3-[4-[[4-[2-[2-[2-[2-[[2-(4-propan-2-yltriazol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide (PubChem CID 171637985) has the molecular formula C44H60F3N9O6 and a molecular weight of 868.01 g/mol. Its IUPAC name is 3-methoxy-N,N-dimethyl-4-[3-[4-[[4-[2-[2-[2-[2-[[2-(4-propan-2-yltriazol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide.

Molecular Properties

Compound Name3-methoxy-N,N-dimethyl-4-[3-[4-[[4-[2-[2-[2-[2-[[2-(4-propan-2-yltriazol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
PubChem CID171637985
Molecular FormulaC44H60F3N9O6
Molecular Weight868.01 g/mol
Exact Mass867.46
IUPAC Name3-methoxy-N,N-dimethyl-4-[3-[4-[[4-[2-[2-[2-[2-[[2-(4-propan-2-yltriazol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
SMILESCOc1cc(C(=O)N(C)C)ccc1NCC#Cc1cc2c(NC3CCC(NCCOCCOCCOCCNC(=O)Cn4cc(C(C)C)nn4)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C44H60F3N9O6/c1-31(2)39-28-55(53-52-39)29-42(57)50-19-21-61-23-25-62-24-22-60-20-18-48-33-12-14-34(15-13-33)51-37-9-6-10-40-36(37)27-35(56(40)30-44(45,46)47)8-7-17-49-38-16-11-32(26-41(38)59-5)43(58)54(3)4/h6,9-11,16,26-28,31,33-34,48-49,51H,12-15,17-25,29-30H2,1-5H3,(H,50,57)
InChIKeyGADCOMKWGGDKMZ-UHFFFAOYSA-N
XLogP5.27
TPSA158.06 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.01
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-methoxy-N,N-dimethyl-4-[3-[4-[[4-[2-[2-[2-[2-[[2-(4-propan-2-yltriazol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N,N-dimethyl-4-[3-[4-[[4-[2-[2-[2-[2-[[2-(4-propan-2-yltriazol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
The IUPAC name of 3-methoxy-N,N-dimethyl-4-[3-[4-[[4-[2-[2-[2-[2-[[2-(4-propan-2-yltriazol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide (CID 171637985) is 3-methoxy-N,N-dimethyl-4-[3-[4-[[4-[2-[2-[2-[2-[[2-(4-propan-2-yltriazol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide.
What is the SMILES notation for 3-methoxy-N,N-dimethyl-4-[3-[4-[[4-[2-[2-[2-[2-[[2-(4-propan-2-yltriazol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
The canonical SMILES for 3-methoxy-N,N-dimethyl-4-[3-[4-[[4-[2-[2-[2-[2-[[2-(4-propan-2-yltriazol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide is COc1cc(C(=O)N(C)C)ccc1NCC#Cc1cc2c(NC3CCC(NCCOCCOCCOCCNC(=O)Cn4cc(C(C)C)nn4)CC3)cccc2n1CC(F)(F)F.
What is the InChIKey of 3-methoxy-N,N-dimethyl-4-[3-[4-[[4-[2-[2-[2-[2-[[2-(4-propan-2-yltriazol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
The InChIKey is GADCOMKWGGDKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60F3N9O6/c1-31(2)39-28-55(53-52-39)29-42(57)50-19-21-61-23-25-62-24-22-60-20-18-48-33-12-14-34(15-13-33)51-37-9-6-10-40-36(37)27-35(56(40)30-44(45,46)47)8-7-17-49-38-16-11-32(26-41(38)59-5)43(58)54(3)4/h6,9-11,16,26-28,31,33-34,48-49,51H,12-15,17-25,29-30H2,1-5H3,(H,50,57).
What are the key properties of 3-methoxy-N,N-dimethyl-4-[3-[4-[[4-[2-[2-[2-[2-[[2-(4-propan-2-yltriazol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide?
3-methoxy-N,N-dimethyl-4-[3-[4-[[4-[2-[2-[2-[2-[[2-(4-propan-2-yltriazol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide has a molecular weight of 868.01 g/mol, XLogP of 5.27, 23 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N,N-dimethyl-4-[3-[4-[[4-[2-[2-[2-[2-[[2-(4-propan-2-yltriazol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]cyclohexyl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide is sourced from PubChem (CID 171637985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).