N-[4-[3-cyano-6-[2-(dimethylamino)ethoxy]-1-ethylindol-2-yl]phenyl]methanesulfonamide;1-ethyl-2-iodo-6-methoxy-5-nitroindole-3-carbonitrile;oxan-4-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;oxolan-3-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;(4-propan-2-ylphenyl)methyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate

C110H113IN16O17S — CID 157156388

IUPACN-[4-[3-cyano-6-[2-(dimethylamino)ethoxy]-1-ethylindol-2-yl]phenyl]methanesulfonamide;1-ethyl-2-iodo-6-methoxy-5-nitroindole-3-carbonitrile;oxan-4-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;oxolan-3-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;(4-propan-2-ylphenyl)methyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
SMILESCCn1c(-c2ccc(NS(C)(=O)=O)cc2)c(C#N)c2ccc(OCCN(C)C)cc21.CCn1c(-c2cccc(NC(=O)OC3CCOC3)c2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2cccc(NC(=O)OC3CCOCC3)c2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2cccc(NC(=O)OCc3ccc(C(C)C)cc3)c2)c(C#N)c2ccc(OC)cc21.CCn1c(I)c(C#N)c2cc([N+](=O)[O-])c(OC)cc21
InChIInChI=1S/C29H29N3O3.C24H25N3O4.C23H23N3O4.C22H26N4O3S.C12H10IN3O3/c1-5-32-27-16-24(34-4)13-14-25(27)26(17-30)28(32)22-7-6-8-23(15-22)31-29(33)35-18-20-9-11-21(12-10-20)19(2)3;1-3-27-22-14-19(29-2)7-8-20(22)21(15-25)23(27)16-5-4-6-17(13-16)26-24(28)31-18-9-11-30-12-10-18;1-3-26-21-12-17(28-2)7-8-19(21)20(13-24)22(26)15-5-4-6-16(11-15)25-23(27)30-18-9-10-29-14-18;1-5-26-21-14-18(29-13-12-25(2)3)10-11-19(21)20(15-23)22(26)16-6-8-17(9-7-16)24-30(4,27)28;1-3-15-9-5-11(19-2)10(16(17)18)4-7(9)8(6-14)12(15)13/h6-16,19H,5,18H2,1-4H3,(H,31,33);4-8,13-14,18H,3,9-12H2,1-2H3,(H,26,28);4-8,11-12,18H,3,9-10,14H2,1-2H3,(H,25,27);6-11,14,24H,5,12-13H2,1-4H3;4-5H,3H2,1-2H3
InChIKeyOPVIORZKEBVNGD-UHFFFAOYSA-N
MW2090.18 g/mol
LogP23.13
Rot. Bonds28

About N-[4-[3-cyano-6-[2-(dimethylamino)ethoxy]-1-ethylindol-2-yl]phenyl]methanesulfonamide;1-ethyl-2-iodo-6-methoxy-5-nitroindole-3-carbonitrile;oxan-4-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;oxolan-3-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;(4-propan-2-ylphenyl)methyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate

N-[4-[3-cyano-6-[2-(dimethylamino)ethoxy]-1-ethylindol-2-yl]phenyl]methanesulfonamide;1-ethyl-2-iodo-6-methoxy-5-nitroindole-3-carbonitrile;oxan-4-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;oxolan-3-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;(4-propan-2-ylphenyl)methyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate (PubChem CID 157156388) has the molecular formula C110H113IN16O17S and a molecular weight of 2090.18 g/mol. Its IUPAC name is N-[4-[3-cyano-6-[2-(dimethylamino)ethoxy]-1-ethylindol-2-yl]phenyl]methanesulfonamide;1-ethyl-2-iodo-6-methoxy-5-nitroindole-3-carbonitrile;oxan-4-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;oxolan-3-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;(4-propan-2-ylphenyl)methyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate.

Molecular Properties

Compound NameN-[4-[3-cyano-6-[2-(dimethylamino)ethoxy]-1-ethylindol-2-yl]phenyl]methanesulfonamide;1-ethyl-2-iodo-6-methoxy-5-nitroindole-3-carbonitrile;oxan-4-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;oxolan-3-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;(4-propan-2-ylphenyl)methyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
PubChem CID157156388
Molecular FormulaC110H113IN16O17S
Molecular Weight2090.18 g/mol
Exact Mass2088.72
IUPAC NameN-[4-[3-cyano-6-[2-(dimethylamino)ethoxy]-1-ethylindol-2-yl]phenyl]methanesulfonamide;1-ethyl-2-iodo-6-methoxy-5-nitroindole-3-carbonitrile;oxan-4-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;oxolan-3-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;(4-propan-2-ylphenyl)methyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate
SMILESCCn1c(-c2ccc(NS(C)(=O)=O)cc2)c(C#N)c2ccc(OCCN(C)C)cc21.CCn1c(-c2cccc(NC(=O)OC3CCOC3)c2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2cccc(NC(=O)OC3CCOCC3)c2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2cccc(NC(=O)OCc3ccc(C(C)C)cc3)c2)c(C#N)c2ccc(OC)cc21.CCn1c(I)c(C#N)c2cc([N+](=O)[O-])c(OC)cc21
InChIInChI=1S/C29H29N3O3.C24H25N3O4.C23H23N3O4.C22H26N4O3S.C12H10IN3O3/c1-5-32-27-16-24(34-4)13-14-25(27)26(17-30)28(32)22-7-6-8-23(15-22)31-29(33)35-18-20-9-11-21(12-10-20)19(2)3;1-3-27-22-14-19(29-2)7-8-20(22)21(15-25)23(27)16-5-4-6-17(13-16)26-24(28)31-18-9-11-30-12-10-18;1-3-26-21-12-17(28-2)7-8-19(21)20(13-24)22(26)15-5-4-6-16(11-15)25-23(27)30-18-9-10-29-14-18;1-5-26-21-14-18(29-13-12-25(2)3)10-11-19(21)20(15-23)22(26)16-6-8-17(9-7-16)24-30(4,27)28;1-3-15-9-5-11(19-2)10(16(17)18)4-7(9)8(6-14)12(15)13/h6-16,19H,5,18H2,1-4H3,(H,31,33);4-8,13-14,18H,3,9-12H2,1-2H3,(H,26,28);4-8,11-12,18H,3,9-10,14H2,1-2H3,(H,25,27);6-11,14,24H,5,12-13H2,1-4H3;4-5H,3H2,1-2H3
InChIKeyOPVIORZKEBVNGD-UHFFFAOYSA-N
XLogP23.13
TPSA415.75 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds28
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002090.18
LogP ≤ 523.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-[3-cyano-6-[2-(dimethylamino)ethoxy]-1-ethylindol-2-yl]phenyl]methanesulfonamide;1-ethyl-2-iodo-6-methoxy-5-nitroindole-3-carbonitrile;oxan-4-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;oxolan-3-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;(4-propan-2-ylphenyl)methyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-cyano-6-[2-(dimethylamino)ethoxy]-1-ethylindol-2-yl]phenyl]methanesulfonamide;1-ethyl-2-iodo-6-methoxy-5-nitroindole-3-carbonitrile;oxan-4-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;oxolan-3-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;(4-propan-2-ylphenyl)methyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate?
The IUPAC name of N-[4-[3-cyano-6-[2-(dimethylamino)ethoxy]-1-ethylindol-2-yl]phenyl]methanesulfonamide;1-ethyl-2-iodo-6-methoxy-5-nitroindole-3-carbonitrile;oxan-4-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;oxolan-3-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;(4-propan-2-ylphenyl)methyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate (CID 157156388) is N-[4-[3-cyano-6-[2-(dimethylamino)ethoxy]-1-ethylindol-2-yl]phenyl]methanesulfonamide;1-ethyl-2-iodo-6-methoxy-5-nitroindole-3-carbonitrile;oxan-4-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;oxolan-3-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;(4-propan-2-ylphenyl)methyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate.
What is the SMILES notation for N-[4-[3-cyano-6-[2-(dimethylamino)ethoxy]-1-ethylindol-2-yl]phenyl]methanesulfonamide;1-ethyl-2-iodo-6-methoxy-5-nitroindole-3-carbonitrile;oxan-4-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;oxolan-3-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;(4-propan-2-ylphenyl)methyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate?
The canonical SMILES for N-[4-[3-cyano-6-[2-(dimethylamino)ethoxy]-1-ethylindol-2-yl]phenyl]methanesulfonamide;1-ethyl-2-iodo-6-methoxy-5-nitroindole-3-carbonitrile;oxan-4-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;oxolan-3-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;(4-propan-2-ylphenyl)methyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate is CCn1c(-c2ccc(NS(C)(=O)=O)cc2)c(C#N)c2ccc(OCCN(C)C)cc21.CCn1c(-c2cccc(NC(=O)OC3CCOC3)c2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2cccc(NC(=O)OC3CCOCC3)c2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2cccc(NC(=O)OCc3ccc(C(C)C)cc3)c2)c(C#N)c2ccc(OC)cc21.CCn1c(I)c(C#N)c2cc([N+](=O)[O-])c(OC)cc21.
What is the InChIKey of N-[4-[3-cyano-6-[2-(dimethylamino)ethoxy]-1-ethylindol-2-yl]phenyl]methanesulfonamide;1-ethyl-2-iodo-6-methoxy-5-nitroindole-3-carbonitrile;oxan-4-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;oxolan-3-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;(4-propan-2-ylphenyl)methyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate?
The InChIKey is OPVIORZKEBVNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3.C24H25N3O4.C23H23N3O4.C22H26N4O3S.C12H10IN3O3/c1-5-32-27-16-24(34-4)13-14-25(27)26(17-30)28(32)22-7-6-8-23(15-22)31-29(33)35-18-20-9-11-21(12-10-20)19(2)3;1-3-27-22-14-19(29-2)7-8-20(22)21(15-25)23(27)16-5-4-6-17(13-16)26-24(28)31-18-9-11-30-12-10-18;1-3-26-21-12-17(28-2)7-8-19(21)20(13-24)22(26)15-5-4-6-16(11-15)25-23(27)30-18-9-10-29-14-18;1-5-26-21-14-18(29-13-12-25(2)3)10-11-19(21)20(15-23)22(26)16-6-8-17(9-7-16)24-30(4,27)28;1-3-15-9-5-11(19-2)10(16(17)18)4-7(9)8(6-14)12(15)13/h6-16,19H,5,18H2,1-4H3,(H,31,33);4-8,13-14,18H,3,9-12H2,1-2H3,(H,26,28);4-8,11-12,18H,3,9-10,14H2,1-2H3,(H,25,27);6-11,14,24H,5,12-13H2,1-4H3;4-5H,3H2,1-2H3.
What are the key properties of N-[4-[3-cyano-6-[2-(dimethylamino)ethoxy]-1-ethylindol-2-yl]phenyl]methanesulfonamide;1-ethyl-2-iodo-6-methoxy-5-nitroindole-3-carbonitrile;oxan-4-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;oxolan-3-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;(4-propan-2-ylphenyl)methyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate?
N-[4-[3-cyano-6-[2-(dimethylamino)ethoxy]-1-ethylindol-2-yl]phenyl]methanesulfonamide;1-ethyl-2-iodo-6-methoxy-5-nitroindole-3-carbonitrile;oxan-4-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;oxolan-3-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;(4-propan-2-ylphenyl)methyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate has a molecular weight of 2090.18 g/mol, XLogP of 23.13, 28 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-cyano-6-[2-(dimethylamino)ethoxy]-1-ethylindol-2-yl]phenyl]methanesulfonamide;1-ethyl-2-iodo-6-methoxy-5-nitroindole-3-carbonitrile;oxan-4-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;oxolan-3-yl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate;(4-propan-2-ylphenyl)methyl N-[3-(3-cyano-1-ethyl-6-methoxyindol-2-yl)phenyl]carbamate is sourced from PubChem (CID 157156388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).