N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-N-ethyl-2,2,2-trifluoroacetamide;1-cyclobutyl-6-ethoxy-2-[4-(ethylamino)phenyl]indole-3-carbonitrile

C48H49F3N6O3 — CID 90774172

IUPACN-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-N-ethyl-2,2,2-trifluoroacetamide;1-cyclobutyl-6-ethoxy-2-[4-(ethylamino)phenyl]indole-3-carbonitrile
SMILESCCNc1ccc(-c2c(C#N)c3ccc(OCC)cc3n2C2CCC2)cc1.CCOc1ccc2c(C#N)c(-c3ccc(N(CC)C(=O)C(F)(F)F)cc3)n(C3CCC3)c2c1
InChIInChI=1S/C25H24F3N3O2.C23H25N3O/c1-3-30(24(32)25(26,27)28)17-10-8-16(9-11-17)23-21(15-29)20-13-12-19(33-4-2)14-22(20)31(23)18-6-5-7-18;1-3-25-17-10-8-16(9-11-17)23-21(15-24)20-13-12-19(27-4-2)14-22(20)26(23)18-6-5-7-18/h8-14,18H,3-7H2,1-2H3;8-14,18,25H,3-7H2,1-2H3
InChIKeyMUMDFAYUQJUWCY-UHFFFAOYSA-N
MW814.95 g/mol
LogP11.95
Rot. Bonds12

About N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-N-ethyl-2,2,2-trifluoroacetamide;1-cyclobutyl-6-ethoxy-2-[4-(ethylamino)phenyl]indole-3-carbonitrile

N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-N-ethyl-2,2,2-trifluoroacetamide;1-cyclobutyl-6-ethoxy-2-[4-(ethylamino)phenyl]indole-3-carbonitrile (PubChem CID 90774172) has the molecular formula C48H49F3N6O3 and a molecular weight of 814.95 g/mol. Its IUPAC name is N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-N-ethyl-2,2,2-trifluoroacetamide;1-cyclobutyl-6-ethoxy-2-[4-(ethylamino)phenyl]indole-3-carbonitrile.

Molecular Properties

Compound NameN-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-N-ethyl-2,2,2-trifluoroacetamide;1-cyclobutyl-6-ethoxy-2-[4-(ethylamino)phenyl]indole-3-carbonitrile
PubChem CID90774172
Molecular FormulaC48H49F3N6O3
Molecular Weight814.95 g/mol
Exact Mass814.38
IUPAC NameN-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-N-ethyl-2,2,2-trifluoroacetamide;1-cyclobutyl-6-ethoxy-2-[4-(ethylamino)phenyl]indole-3-carbonitrile
SMILESCCNc1ccc(-c2c(C#N)c3ccc(OCC)cc3n2C2CCC2)cc1.CCOc1ccc2c(C#N)c(-c3ccc(N(CC)C(=O)C(F)(F)F)cc3)n(C3CCC3)c2c1
InChIInChI=1S/C25H24F3N3O2.C23H25N3O/c1-3-30(24(32)25(26,27)28)17-10-8-16(9-11-17)23-21(15-29)20-13-12-19(33-4-2)14-22(20)31(23)18-6-5-7-18;1-3-25-17-10-8-16(9-11-17)23-21(15-24)20-13-12-19(27-4-2)14-22(20)26(23)18-6-5-7-18/h8-14,18H,3-7H2,1-2H3;8-14,18,25H,3-7H2,1-2H3
InChIKeyMUMDFAYUQJUWCY-UHFFFAOYSA-N
XLogP11.95
TPSA108.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.95
LogP ≤ 511.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-N-ethyl-2,2,2-trifluoroacetamide;1-cyclobutyl-6-ethoxy-2-[4-(ethylamino)phenyl]indole-3-carbonitrile with MolForge

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Related Compounds

[4-(3-cyano-1-ethyl-6-methoxy-1H-indol-2-yl)-phenyl]-carbamic acid ethyl ester
CID 59425255
N-[4-(3-cyano-1-ethyl-6-methoxy-1H-indol-2-yl)-phenyl]acetamide
CID 59430709
1-[4-(3-Cyano-1-ethyl-6-methoxy-indol-2-yl)-2-fluoro-phenyl]-3-ethyl-urea
CID 25049865
1-Butyl-3-[4-(3-cyano-1-ethyl-6-methoxy-indol-2-yl)-2-fluoro-phenyl]urea
CID 25049866
1-[4-(3-Cyano-1-ethyl-6-methoxy-indol-2-yl)-2-fluoro-phenyl]-3-isopropyl-urea
CID 25049867
N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]acetamide
CID 25050023
[(1R)-1-cyclopropylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]carbamate
CID 25050996
N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]propanamide
CID 25051355
N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-2,2-dimethyl-propanamide
CID 25051358
N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]-3-phenyl-propanamide
CID 25051359
2-(4-Aminophenyl)-6-(difluoromethoxy)-1-ethyl-indole-3-carbonitrile
CID 25051495
methyl N-[4-(3-cyano-1-ethyl-6-methoxy-indol-2-yl)-2-fluoro-phenyl]carbamate
CID 25051657

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-N-ethyl-2,2,2-trifluoroacetamide;1-cyclobutyl-6-ethoxy-2-[4-(ethylamino)phenyl]indole-3-carbonitrile?
The IUPAC name of N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-N-ethyl-2,2,2-trifluoroacetamide;1-cyclobutyl-6-ethoxy-2-[4-(ethylamino)phenyl]indole-3-carbonitrile (CID 90774172) is N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-N-ethyl-2,2,2-trifluoroacetamide;1-cyclobutyl-6-ethoxy-2-[4-(ethylamino)phenyl]indole-3-carbonitrile.
What is the SMILES notation for N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-N-ethyl-2,2,2-trifluoroacetamide;1-cyclobutyl-6-ethoxy-2-[4-(ethylamino)phenyl]indole-3-carbonitrile?
The canonical SMILES for N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-N-ethyl-2,2,2-trifluoroacetamide;1-cyclobutyl-6-ethoxy-2-[4-(ethylamino)phenyl]indole-3-carbonitrile is CCNc1ccc(-c2c(C#N)c3ccc(OCC)cc3n2C2CCC2)cc1.CCOc1ccc2c(C#N)c(-c3ccc(N(CC)C(=O)C(F)(F)F)cc3)n(C3CCC3)c2c1.
What is the InChIKey of N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-N-ethyl-2,2,2-trifluoroacetamide;1-cyclobutyl-6-ethoxy-2-[4-(ethylamino)phenyl]indole-3-carbonitrile?
The InChIKey is MUMDFAYUQJUWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O2.C23H25N3O/c1-3-30(24(32)25(26,27)28)17-10-8-16(9-11-17)23-21(15-29)20-13-12-19(33-4-2)14-22(20)31(23)18-6-5-7-18;1-3-25-17-10-8-16(9-11-17)23-21(15-24)20-13-12-19(27-4-2)14-22(20)26(23)18-6-5-7-18/h8-14,18H,3-7H2,1-2H3;8-14,18,25H,3-7H2,1-2H3.
What are the key properties of N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-N-ethyl-2,2,2-trifluoroacetamide;1-cyclobutyl-6-ethoxy-2-[4-(ethylamino)phenyl]indole-3-carbonitrile?
N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-N-ethyl-2,2,2-trifluoroacetamide;1-cyclobutyl-6-ethoxy-2-[4-(ethylamino)phenyl]indole-3-carbonitrile has a molecular weight of 814.95 g/mol, XLogP of 11.95, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyano-1-cyclobutyl-6-ethoxyindol-2-yl)phenyl]-N-ethyl-2,2,2-trifluoroacetamide;1-cyclobutyl-6-ethoxy-2-[4-(ethylamino)phenyl]indole-3-carbonitrile is sourced from PubChem (CID 90774172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).