2-(4-aminophenyl)-1-ethyl-5-fluoroindole-3-carbonitrile;4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)benzenesulfonamide;4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)-N-methylbenzenesulfonamide;4-(3-cyano-1-ethylindol-2-yl)-N-cyclopropylbenzamide;ethyl N-[3-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]carbamate;propyl N-[3-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]carbamate

C114H101Cl2F3N18O9S2 — CID 157389866

IUPAC2-(4-aminophenyl)-1-ethyl-5-fluoroindole-3-carbonitrile;4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)benzenesulfonamide;4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)-N-methylbenzenesulfonamide;4-(3-cyano-1-ethylindol-2-yl)-N-cyclopropylbenzamide;ethyl N-[3-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]carbamate;propyl N-[3-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]carbamate
SMILESCCCOC(=O)Nc1cccc(-c2c(C#N)c3cc(Cl)ccc3n2CC)c1.CCOC(=O)Nc1cccc(-c2c(C#N)c3cc(Cl)ccc3n2CC)c1.CCn1c(-c2ccc(C(=O)NC3CC3)cc2)c(C#N)c2ccccc21.CCn1c(-c2ccc(N)cc2)c(C#N)c2cc(F)ccc21.CCn1c(-c2ccc(S(=O)(=O)NC)cc2)c(C#N)c2cc(F)ccc21.CCn1c(-c2ccc(S(N)(=O)=O)cc2)c(C#N)c2cc(F)ccc21
InChIInChI=1S/C21H20ClN3O2.C21H19N3O.C20H18ClN3O2.C18H16FN3O2S.C17H14FN3O2S.C17H14FN3/c1-3-10-27-21(26)24-16-7-5-6-14(11-16)20-18(13-23)17-12-15(22)8-9-19(17)25(20)4-2;1-2-24-19-6-4-3-5-17(19)18(13-22)20(24)14-7-9-15(10-8-14)21(25)23-16-11-12-16;1-3-24-18-9-8-14(21)11-16(18)17(12-22)19(24)13-6-5-7-15(10-13)23-20(25)26-4-2;1-3-22-17-9-6-13(19)10-15(17)16(11-20)18(22)12-4-7-14(8-5-12)25(23,24)21-2;1-2-21-16-8-5-12(18)9-14(16)15(10-19)17(21)11-3-6-13(7-4-11)24(20,22)23;1-2-21-16-8-5-12(18)9-14(16)15(10-19)17(21)11-3-6-13(20)7-4-11/h5-9,11-12H,3-4,10H2,1-2H3,(H,24,26);3-10,16H,2,11-12H2,1H3,(H,23,25);5-11H,3-4H2,1-2H3,(H,23,25);4-10,21H,3H2,1-2H3;3-9H,2H2,1H3,(H2,20,22,23);3-9H,2,20H2,1H3
InChIKeyBLWKZTWBHHCKRT-UHFFFAOYSA-N
MW2059.21 g/mol
LogP25.48
Rot. Bonds22

About 2-(4-aminophenyl)-1-ethyl-5-fluoroindole-3-carbonitrile;4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)benzenesulfonamide;4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)-N-methylbenzenesulfonamide;4-(3-cyano-1-ethylindol-2-yl)-N-cyclopropylbenzamide;ethyl N-[3-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]carbamate;propyl N-[3-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]carbamate

2-(4-aminophenyl)-1-ethyl-5-fluoroindole-3-carbonitrile;4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)benzenesulfonamide;4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)-N-methylbenzenesulfonamide;4-(3-cyano-1-ethylindol-2-yl)-N-cyclopropylbenzamide;ethyl N-[3-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]carbamate;propyl N-[3-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]carbamate (PubChem CID 157389866) has the molecular formula C114H101Cl2F3N18O9S2 and a molecular weight of 2059.21 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-ethyl-5-fluoroindole-3-carbonitrile;4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)benzenesulfonamide;4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)-N-methylbenzenesulfonamide;4-(3-cyano-1-ethylindol-2-yl)-N-cyclopropylbenzamide;ethyl N-[3-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]carbamate;propyl N-[3-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]carbamate.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-ethyl-5-fluoroindole-3-carbonitrile;4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)benzenesulfonamide;4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)-N-methylbenzenesulfonamide;4-(3-cyano-1-ethylindol-2-yl)-N-cyclopropylbenzamide;ethyl N-[3-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]carbamate;propyl N-[3-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]carbamate
PubChem CID157389866
Molecular FormulaC114H101Cl2F3N18O9S2
Molecular Weight2059.21 g/mol
Exact Mass2056.68
IUPAC Name2-(4-aminophenyl)-1-ethyl-5-fluoroindole-3-carbonitrile;4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)benzenesulfonamide;4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)-N-methylbenzenesulfonamide;4-(3-cyano-1-ethylindol-2-yl)-N-cyclopropylbenzamide;ethyl N-[3-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]carbamate;propyl N-[3-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]carbamate
SMILESCCCOC(=O)Nc1cccc(-c2c(C#N)c3cc(Cl)ccc3n2CC)c1.CCOC(=O)Nc1cccc(-c2c(C#N)c3cc(Cl)ccc3n2CC)c1.CCn1c(-c2ccc(C(=O)NC3CC3)cc2)c(C#N)c2ccccc21.CCn1c(-c2ccc(N)cc2)c(C#N)c2cc(F)ccc21.CCn1c(-c2ccc(S(=O)(=O)NC)cc2)c(C#N)c2cc(F)ccc21.CCn1c(-c2ccc(S(N)(=O)=O)cc2)c(C#N)c2cc(F)ccc21
InChIInChI=1S/C21H20ClN3O2.C21H19N3O.C20H18ClN3O2.C18H16FN3O2S.C17H14FN3O2S.C17H14FN3/c1-3-10-27-21(26)24-16-7-5-6-14(11-16)20-18(13-23)17-12-15(22)8-9-19(17)25(20)4-2;1-2-24-19-6-4-3-5-17(19)18(13-22)20(24)14-7-9-15(10-8-14)21(25)23-16-11-12-16;1-3-24-18-9-8-14(21)11-16(18)17(12-22)19(24)13-6-5-7-15(10-13)23-20(25)26-4-2;1-3-22-17-9-6-13(19)10-15(17)16(11-20)18(22)12-4-7-14(8-5-12)25(23,24)21-2;1-2-21-16-8-5-12(18)9-14(16)15(10-19)17(21)11-3-6-13(7-4-11)24(20,22)23;1-2-21-16-8-5-12(18)9-14(16)15(10-19)17(21)11-3-6-13(20)7-4-11/h5-9,11-12H,3-4,10H2,1-2H3,(H,24,26);3-10,16H,2,11-12H2,1H3,(H,23,25);5-11H,3-4H2,1-2H3,(H,23,25);4-10,21H,3H2,1-2H3;3-9H,2H2,1H3,(H2,20,22,23);3-9H,2,20H2,1H3
InChIKeyBLWKZTWBHHCKRT-UHFFFAOYSA-N
XLogP25.48
TPSA410.43 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002059.21
LogP ≤ 525.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 2-(4-aminophenyl)-1-ethyl-5-fluoroindole-3-carbonitrile;4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)benzenesulfonamide;4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)-N-methylbenzenesulfonamide;4-(3-cyano-1-ethylindol-2-yl)-N-cyclopropylbenzamide;ethyl N-[3-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]carbamate;propyl N-[3-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]carbamate with MolForge

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Related Compounds

N-[4-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]cyclopropanesulfonamide;2-methoxyethyl N-[3-(3-cyano-1-ethyl-5-morpholin-4-ylindol-2-yl)phenyl]carbamate;propyl N-[3-(3-cyano-1-ethyl-5-morpholin-4-ylindol-2-yl)phenyl]carbamate
CID 158190284
4-(5-chloro-3-cyano-1-ethylindol-2-yl)-N-methylbenzenesulfonamide
CID 58693995
ethyl N-[3-(3-cyano-1-ethyl-5-methoxyindol-2-yl)phenyl]carbamate
CID 58694496
ethyl N-[3-(3-cyano-1-ethyl-6-methylindol-2-yl)phenyl]carbamate
CID 58039098
N-[4-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]cyclopropanesulfonamide;N-[4-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]propane-1-sulfonamide;2-methoxyethyl N-[3-(3-cyano-1-ethyl-5-morpholin-4-ylindol-2-yl)phenyl]carbamate;prop-2-enyl N-[3-(3-cyano-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]carbamate;propyl N-[3-(3-cyano-1-ethyl-5-morpholin-4-ylindol-2-yl)phenyl]carbamate;propyl N-[3-(3-cyano-1-ethyl-6-propan-2-yloxyindol-2-yl)phenyl]carbamate
CID 159344054
ethyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
CID 59424974
propyl N-[3-[6-[amino(difluoro)methoxy]-3-cyano-1-(cyclopropylmethyl)indol-2-yl]phenyl]carbamate
CID 143184657
1-(2-azidoethoxy)-4-methylbenzene;1-chloro-N-(4-methylphenyl)methanesulfonamide;3-chloro-N-(4-methylphenyl)propane-1-sulfonamide;1-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-3-(3-methylphenyl)urea;N,4-dimethylbenzenesulfonamide;ethyl N-(3-methylphenyl)carbamate;4-methylbenzenesulfonamide;N-[2-(4-methylphenoxy)ethyl]ethanesulfonamide;(3S)-1-[2-(4-methylphenoxy)ethyl]pyrrolidin-3-ol;N-(4-methylphenyl)cyclopropanesulfonamide
CID 157303805
propyl N-[3-(3-cyano-5-morpholin-4-yl-1-propylindol-2-yl)phenyl]carbamate
CID 143184388
2-(3-aminophenyl)-1-ethyl-5-(3-methoxyphenyl)indole-3-carbonitrile;2-(4-aminophenyl)-1-ethyl-5-(3-methoxyphenyl)indole-3-carbonitrile;4-[3-cyano-1-ethyl-5-(3-methoxyphenyl)indol-2-yl]benzenesulfonamide;4-[3-cyano-1-ethyl-5-(3-methoxyphenyl)indol-2-yl]-N-methylbenzenesulfonamide;1-ethyl-6-methoxy-2-[4-[(2-phenylquinazolin-4-yl)amino]phenyl]indole-3-carbonitrile;N-[4-(6-methoxy-1-propan-2-ylindol-2-yl)phenyl]methanesulfonamide
CID 158215600
1-(2-chloroethyl)-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]urea;1-(3-chloropropyl)-3-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]urea;N-[4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)phenyl]ethanesulfonamide;1-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-3-(2-phenylethyl)urea;1-[4-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)urea;ethyl N-[3-[3-cyano-1-ethyl-6-[3-(1,2,4-triazol-1-yl)propoxy]indol-2-yl]phenyl]carbamate
CID 159366563
ethyl N-[3-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamate;N-ethyl-N-methylpropan-1-amine
CID 143183970

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-ethyl-5-fluoroindole-3-carbonitrile;4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)benzenesulfonamide;4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)-N-methylbenzenesulfonamide;4-(3-cyano-1-ethylindol-2-yl)-N-cyclopropylbenzamide;ethyl N-[3-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]carbamate;propyl N-[3-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]carbamate?
The IUPAC name of 2-(4-aminophenyl)-1-ethyl-5-fluoroindole-3-carbonitrile;4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)benzenesulfonamide;4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)-N-methylbenzenesulfonamide;4-(3-cyano-1-ethylindol-2-yl)-N-cyclopropylbenzamide;ethyl N-[3-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]carbamate;propyl N-[3-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]carbamate (CID 157389866) is 2-(4-aminophenyl)-1-ethyl-5-fluoroindole-3-carbonitrile;4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)benzenesulfonamide;4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)-N-methylbenzenesulfonamide;4-(3-cyano-1-ethylindol-2-yl)-N-cyclopropylbenzamide;ethyl N-[3-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]carbamate;propyl N-[3-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]carbamate.
What is the SMILES notation for 2-(4-aminophenyl)-1-ethyl-5-fluoroindole-3-carbonitrile;4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)benzenesulfonamide;4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)-N-methylbenzenesulfonamide;4-(3-cyano-1-ethylindol-2-yl)-N-cyclopropylbenzamide;ethyl N-[3-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]carbamate;propyl N-[3-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]carbamate?
The canonical SMILES for 2-(4-aminophenyl)-1-ethyl-5-fluoroindole-3-carbonitrile;4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)benzenesulfonamide;4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)-N-methylbenzenesulfonamide;4-(3-cyano-1-ethylindol-2-yl)-N-cyclopropylbenzamide;ethyl N-[3-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]carbamate;propyl N-[3-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]carbamate is CCCOC(=O)Nc1cccc(-c2c(C#N)c3cc(Cl)ccc3n2CC)c1.CCOC(=O)Nc1cccc(-c2c(C#N)c3cc(Cl)ccc3n2CC)c1.CCn1c(-c2ccc(C(=O)NC3CC3)cc2)c(C#N)c2ccccc21.CCn1c(-c2ccc(N)cc2)c(C#N)c2cc(F)ccc21.CCn1c(-c2ccc(S(=O)(=O)NC)cc2)c(C#N)c2cc(F)ccc21.CCn1c(-c2ccc(S(N)(=O)=O)cc2)c(C#N)c2cc(F)ccc21.
What is the InChIKey of 2-(4-aminophenyl)-1-ethyl-5-fluoroindole-3-carbonitrile;4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)benzenesulfonamide;4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)-N-methylbenzenesulfonamide;4-(3-cyano-1-ethylindol-2-yl)-N-cyclopropylbenzamide;ethyl N-[3-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]carbamate;propyl N-[3-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]carbamate?
The InChIKey is BLWKZTWBHHCKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2.C21H19N3O.C20H18ClN3O2.C18H16FN3O2S.C17H14FN3O2S.C17H14FN3/c1-3-10-27-21(26)24-16-7-5-6-14(11-16)20-18(13-23)17-12-15(22)8-9-19(17)25(20)4-2;1-2-24-19-6-4-3-5-17(19)18(13-22)20(24)14-7-9-15(10-8-14)21(25)23-16-11-12-16;1-3-24-18-9-8-14(21)11-16(18)17(12-22)19(24)13-6-5-7-15(10-13)23-20(25)26-4-2;1-3-22-17-9-6-13(19)10-15(17)16(11-20)18(22)12-4-7-14(8-5-12)25(23,24)21-2;1-2-21-16-8-5-12(18)9-14(16)15(10-19)17(21)11-3-6-13(7-4-11)24(20,22)23;1-2-21-16-8-5-12(18)9-14(16)15(10-19)17(21)11-3-6-13(20)7-4-11/h5-9,11-12H,3-4,10H2,1-2H3,(H,24,26);3-10,16H,2,11-12H2,1H3,(H,23,25);5-11H,3-4H2,1-2H3,(H,23,25);4-10,21H,3H2,1-2H3;3-9H,2H2,1H3,(H2,20,22,23);3-9H,2,20H2,1H3.
What are the key properties of 2-(4-aminophenyl)-1-ethyl-5-fluoroindole-3-carbonitrile;4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)benzenesulfonamide;4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)-N-methylbenzenesulfonamide;4-(3-cyano-1-ethylindol-2-yl)-N-cyclopropylbenzamide;ethyl N-[3-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]carbamate;propyl N-[3-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]carbamate?
2-(4-aminophenyl)-1-ethyl-5-fluoroindole-3-carbonitrile;4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)benzenesulfonamide;4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)-N-methylbenzenesulfonamide;4-(3-cyano-1-ethylindol-2-yl)-N-cyclopropylbenzamide;ethyl N-[3-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]carbamate;propyl N-[3-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]carbamate has a molecular weight of 2059.21 g/mol, XLogP of 25.48, 22 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-ethyl-5-fluoroindole-3-carbonitrile;4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)benzenesulfonamide;4-(3-cyano-1-ethyl-5-fluoroindol-2-yl)-N-methylbenzenesulfonamide;4-(3-cyano-1-ethylindol-2-yl)-N-cyclopropylbenzamide;ethyl N-[3-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]carbamate;propyl N-[3-(5-chloro-3-cyano-1-ethylindol-2-yl)phenyl]carbamate is sourced from PubChem (CID 157389866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).