2-[4-[[(E)-1-cyanoprop-1-en-2-yl]amino]phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;propan-2-yl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;prop-2-enyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;propyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate

C88H78F9N13O7 — CID 160619848

IUPAC2-[4-[[(E)-1-cyanoprop-1-en-2-yl]amino]phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;propan-2-yl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;prop-2-enyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;propyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate
SMILESC=CCOC(=O)Nc1ccc(-c2c(C#N)c3ccc(C(F)(F)F)cc3n2CC)cc1.CCCOC(=O)Nc1ccc(-c2c(C#N)c3ccc(C(F)(F)F)cc3n2CC)cc1.CCn1c(-c2ccc(N/C(C)=C/C#N)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(NC(=O)OC(C)C)cc2)c(C#N)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/2C22H20F3N3O2.C22H18F3N3O2.C22H20N4O/c1-4-28-19-11-15(22(23,24)25)7-10-17(19)18(12-26)20(28)14-5-8-16(9-6-14)27-21(29)30-13(2)3;2*1-3-11-30-21(29)27-16-8-5-14(6-9-16)20-18(13-26)17-10-7-15(22(23,24)25)12-19(17)28(20)4-2;1-4-26-21-13-18(27-3)9-10-19(21)20(14-24)22(26)16-5-7-17(8-6-16)25-15(2)11-12-23/h5-11,13H,4H2,1-3H3,(H,27,29);5-10,12H,3-4,11H2,1-2H3,(H,27,29);3,5-10,12H,1,4,11H2,2H3,(H,27,29);5-11,13,25H,4H2,1-3H3/b;;;15-11+
InChIKeyRGOKNRKLYUMUBO-ZNABCOMGSA-N
MW1600.66 g/mol
LogP23.35
Rot. Bonds19

About 2-[4-[[(E)-1-cyanoprop-1-en-2-yl]amino]phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;propan-2-yl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;prop-2-enyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;propyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate

2-[4-[[(E)-1-cyanoprop-1-en-2-yl]amino]phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;propan-2-yl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;prop-2-enyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;propyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate (PubChem CID 160619848) has the molecular formula C88H78F9N13O7 and a molecular weight of 1600.66 g/mol. Its IUPAC name is 2-[4-[[(E)-1-cyanoprop-1-en-2-yl]amino]phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;propan-2-yl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;prop-2-enyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;propyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name2-[4-[[(E)-1-cyanoprop-1-en-2-yl]amino]phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;propan-2-yl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;prop-2-enyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;propyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate
PubChem CID160619848
Molecular FormulaC88H78F9N13O7
Molecular Weight1600.66 g/mol
Exact Mass1599.60
IUPAC Name2-[4-[[(E)-1-cyanoprop-1-en-2-yl]amino]phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;propan-2-yl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;prop-2-enyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;propyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate
SMILESC=CCOC(=O)Nc1ccc(-c2c(C#N)c3ccc(C(F)(F)F)cc3n2CC)cc1.CCCOC(=O)Nc1ccc(-c2c(C#N)c3ccc(C(F)(F)F)cc3n2CC)cc1.CCn1c(-c2ccc(N/C(C)=C/C#N)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(NC(=O)OC(C)C)cc2)c(C#N)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/2C22H20F3N3O2.C22H18F3N3O2.C22H20N4O/c1-4-28-19-11-15(22(23,24)25)7-10-17(19)18(12-26)20(28)14-5-8-16(9-6-14)27-21(29)30-13(2)3;2*1-3-11-30-21(29)27-16-8-5-14(6-9-16)20-18(13-26)17-10-7-15(22(23,24)25)12-19(17)28(20)4-2;1-4-26-21-13-18(27-3)9-10-19(21)20(14-24)22(26)16-5-7-17(8-6-16)25-15(2)11-12-23/h5-11,13H,4H2,1-3H3,(H,27,29);5-10,12H,3-4,11H2,1-2H3,(H,27,29);3,5-10,12H,1,4,11H2,2H3,(H,27,29);5-11,13,25H,4H2,1-3H3/b;;;15-11+
InChIKeyRGOKNRKLYUMUBO-ZNABCOMGSA-N
XLogP23.35
TPSA274.92 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001600.66
LogP ≤ 523.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[4-[[(E)-1-cyanoprop-1-en-2-yl]amino]phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;propan-2-yl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;prop-2-enyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;propyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate 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
methyl N-[4-(3-cyano-1-ethyl-6-methoxy-indol-2-yl)-2-fluoro-phenyl]carbamate
CID 25051657
ethyl N-[4-(3-cyano-1-ethyl-6-methoxy-indol-2-yl)-2-fluoro-phenyl]carbamate
CID 25051658
propyl N-[4-(3-cyano-1-ethyl-6-methoxy-indol-2-yl)-2-fluoro-phenyl]carbamate
CID 25051659
isopropyl N-[4-(3-cyano-1-ethyl-6-methoxy-indol-2-yl)-2-fluoro-phenyl]carbamate
CID 25051660
methyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate
CID 25051830
ethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate
CID 25052000
2-fluoroethyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate
CID 25052001
2-fluoroethyl N-[4-(3-cyano-6-ethoxy-1-ethyl-indol-2-yl)phenyl]carbamate
CID 25052013
2-fluoroethyl N-[4-(3-cyano-1-ethyl-6-methoxy-indol-2-yl)-2-fluoro-phenyl]carbamate
CID 49771835
propyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethoxy)indol-2-yl]phenyl]carbamate
CID 49771837
2-fluoroethyl N-[4-[3-cyano-1-ethyl-6-(2-fluoroethoxy)indol-2-yl]phenyl]carbamate
CID 49771864

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(E)-1-cyanoprop-1-en-2-yl]amino]phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;propan-2-yl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;prop-2-enyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;propyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate?
The IUPAC name of 2-[4-[[(E)-1-cyanoprop-1-en-2-yl]amino]phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;propan-2-yl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;prop-2-enyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;propyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate (CID 160619848) is 2-[4-[[(E)-1-cyanoprop-1-en-2-yl]amino]phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;propan-2-yl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;prop-2-enyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;propyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for 2-[4-[[(E)-1-cyanoprop-1-en-2-yl]amino]phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;propan-2-yl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;prop-2-enyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;propyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate?
The canonical SMILES for 2-[4-[[(E)-1-cyanoprop-1-en-2-yl]amino]phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;propan-2-yl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;prop-2-enyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;propyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate is C=CCOC(=O)Nc1ccc(-c2c(C#N)c3ccc(C(F)(F)F)cc3n2CC)cc1.CCCOC(=O)Nc1ccc(-c2c(C#N)c3ccc(C(F)(F)F)cc3n2CC)cc1.CCn1c(-c2ccc(N/C(C)=C/C#N)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(NC(=O)OC(C)C)cc2)c(C#N)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-[4-[[(E)-1-cyanoprop-1-en-2-yl]amino]phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;propan-2-yl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;prop-2-enyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;propyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate?
The InChIKey is RGOKNRKLYUMUBO-ZNABCOMGSA-N. The full InChI is InChI=1S/2C22H20F3N3O2.C22H18F3N3O2.C22H20N4O/c1-4-28-19-11-15(22(23,24)25)7-10-17(19)18(12-26)20(28)14-5-8-16(9-6-14)27-21(29)30-13(2)3;2*1-3-11-30-21(29)27-16-8-5-14(6-9-16)20-18(13-26)17-10-7-15(22(23,24)25)12-19(17)28(20)4-2;1-4-26-21-13-18(27-3)9-10-19(21)20(14-24)22(26)16-5-7-17(8-6-16)25-15(2)11-12-23/h5-11,13H,4H2,1-3H3,(H,27,29);5-10,12H,3-4,11H2,1-2H3,(H,27,29);3,5-10,12H,1,4,11H2,2H3,(H,27,29);5-11,13,25H,4H2,1-3H3/b;;;15-11+.
What are the key properties of 2-[4-[[(E)-1-cyanoprop-1-en-2-yl]amino]phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;propan-2-yl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;prop-2-enyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;propyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate?
2-[4-[[(E)-1-cyanoprop-1-en-2-yl]amino]phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;propan-2-yl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;prop-2-enyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;propyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate has a molecular weight of 1600.66 g/mol, XLogP of 23.35, 19 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(E)-1-cyanoprop-1-en-2-yl]amino]phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;propan-2-yl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;prop-2-enyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate;propyl N-[4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 160619848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).