N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-methyl-6-(2-methylsulfonylethyl)indole-2-carboxamide;ethyl 6-bromo-1-methylindole-2-carboxylate;1-methyl-6-(2-methylsulfonylethyl)indole-2-carboxylic acid

C51H63BrN6O10S2 — CID 158738925

IUPACN-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-methyl-6-(2-methylsulfonylethyl)indole-2-carboxamide;ethyl 6-bromo-1-methylindole-2-carboxylate;1-methyl-6-(2-methylsulfonylethyl)indole-2-carboxylic acid
SMILESCC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccc(CCS(C)(=O)=O)cc2n1C.CCOC(=O)c1cc2ccc(Br)cc2n1C.Cn1c(C(=O)O)cc2ccc(CCS(C)(=O)=O)cc21
InChIInChI=1S/C26H36N4O4S.C13H15NO4S.C12H12BrNO2/c1-17(2)13-20(16-27)28-25(31)21-7-5-6-8-22(21)29-26(32)24-15-19-10-9-18(11-12-35(4,33)34)14-23(19)30(24)3;1-14-11-7-9(5-6-19(2,17)18)3-4-10(11)8-12(14)13(15)16;1-3-16-12(15)11-6-8-4-5-9(13)7-10(8)14(11)2/h9-10,14-15,17,20-22H,5-8,11-13H2,1-4H3,(H,28,31)(H,29,32);3-4,7-8H,5-6H2,1-2H3,(H,15,16);4-7H,3H2,1-2H3/t20-,21+,22-;;/m0../s1
InChIKeyIMAPCTINRMDFDY-JMEZDGSISA-N
MW1064.13 g/mol
LogP7.69
Rot. Bonds15

About N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-methyl-6-(2-methylsulfonylethyl)indole-2-carboxamide;ethyl 6-bromo-1-methylindole-2-carboxylate;1-methyl-6-(2-methylsulfonylethyl)indole-2-carboxylic acid

N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-methyl-6-(2-methylsulfonylethyl)indole-2-carboxamide;ethyl 6-bromo-1-methylindole-2-carboxylate;1-methyl-6-(2-methylsulfonylethyl)indole-2-carboxylic acid (PubChem CID 158738925) has the molecular formula C51H63BrN6O10S2 and a molecular weight of 1064.13 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-methyl-6-(2-methylsulfonylethyl)indole-2-carboxamide;ethyl 6-bromo-1-methylindole-2-carboxylate;1-methyl-6-(2-methylsulfonylethyl)indole-2-carboxylic acid.

Molecular Properties

Compound NameN-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-methyl-6-(2-methylsulfonylethyl)indole-2-carboxamide;ethyl 6-bromo-1-methylindole-2-carboxylate;1-methyl-6-(2-methylsulfonylethyl)indole-2-carboxylic acid
PubChem CID158738925
Molecular FormulaC51H63BrN6O10S2
Molecular Weight1064.13 g/mol
Exact Mass1062.32
IUPAC NameN-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-methyl-6-(2-methylsulfonylethyl)indole-2-carboxamide;ethyl 6-bromo-1-methylindole-2-carboxylate;1-methyl-6-(2-methylsulfonylethyl)indole-2-carboxylic acid
SMILESCC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccc(CCS(C)(=O)=O)cc2n1C.CCOC(=O)c1cc2ccc(Br)cc2n1C.Cn1c(C(=O)O)cc2ccc(CCS(C)(=O)=O)cc21
InChIInChI=1S/C26H36N4O4S.C13H15NO4S.C12H12BrNO2/c1-17(2)13-20(16-27)28-25(31)21-7-5-6-8-22(21)29-26(32)24-15-19-10-9-18(11-12-35(4,33)34)14-23(19)30(24)3;1-14-11-7-9(5-6-19(2,17)18)3-4-10(11)8-12(14)13(15)16;1-3-16-12(15)11-6-8-4-5-9(13)7-10(8)14(11)2/h9-10,14-15,17,20-22H,5-8,11-13H2,1-4H3,(H,28,31)(H,29,32);3-4,7-8H,5-6H2,1-2H3,(H,15,16);4-7H,3H2,1-2H3/t20-,21+,22-;;/m0../s1
InChIKeyIMAPCTINRMDFDY-JMEZDGSISA-N
XLogP7.69
TPSA228.66 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001064.13
LogP ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-methyl-6-(2-methylsulfonylethyl)indole-2-carboxamide;ethyl 6-bromo-1-methylindole-2-carboxylate;1-methyl-6-(2-methylsulfonylethyl)indole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-methyl-6-(2-methylsulfonylethyl)indole-2-carboxamide;ethyl 6-bromo-1-methylindole-2-carboxylate;1-methyl-6-(2-methylsulfonylethyl)indole-2-carboxylic acid?
The IUPAC name of N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-methyl-6-(2-methylsulfonylethyl)indole-2-carboxamide;ethyl 6-bromo-1-methylindole-2-carboxylate;1-methyl-6-(2-methylsulfonylethyl)indole-2-carboxylic acid (CID 158738925) is N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-methyl-6-(2-methylsulfonylethyl)indole-2-carboxamide;ethyl 6-bromo-1-methylindole-2-carboxylate;1-methyl-6-(2-methylsulfonylethyl)indole-2-carboxylic acid.
What is the SMILES notation for N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-methyl-6-(2-methylsulfonylethyl)indole-2-carboxamide;ethyl 6-bromo-1-methylindole-2-carboxylate;1-methyl-6-(2-methylsulfonylethyl)indole-2-carboxylic acid?
The canonical SMILES for N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-methyl-6-(2-methylsulfonylethyl)indole-2-carboxamide;ethyl 6-bromo-1-methylindole-2-carboxylate;1-methyl-6-(2-methylsulfonylethyl)indole-2-carboxylic acid is CC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccc(CCS(C)(=O)=O)cc2n1C.CCOC(=O)c1cc2ccc(Br)cc2n1C.Cn1c(C(=O)O)cc2ccc(CCS(C)(=O)=O)cc21.
What is the InChIKey of N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-methyl-6-(2-methylsulfonylethyl)indole-2-carboxamide;ethyl 6-bromo-1-methylindole-2-carboxylate;1-methyl-6-(2-methylsulfonylethyl)indole-2-carboxylic acid?
The InChIKey is IMAPCTINRMDFDY-JMEZDGSISA-N. The full InChI is InChI=1S/C26H36N4O4S.C13H15NO4S.C12H12BrNO2/c1-17(2)13-20(16-27)28-25(31)21-7-5-6-8-22(21)29-26(32)24-15-19-10-9-18(11-12-35(4,33)34)14-23(19)30(24)3;1-14-11-7-9(5-6-19(2,17)18)3-4-10(11)8-12(14)13(15)16;1-3-16-12(15)11-6-8-4-5-9(13)7-10(8)14(11)2/h9-10,14-15,17,20-22H,5-8,11-13H2,1-4H3,(H,28,31)(H,29,32);3-4,7-8H,5-6H2,1-2H3,(H,15,16);4-7H,3H2,1-2H3/t20-,21+,22-;;/m0../s1.
What are the key properties of N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-methyl-6-(2-methylsulfonylethyl)indole-2-carboxamide;ethyl 6-bromo-1-methylindole-2-carboxylate;1-methyl-6-(2-methylsulfonylethyl)indole-2-carboxylic acid?
N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-methyl-6-(2-methylsulfonylethyl)indole-2-carboxamide;ethyl 6-bromo-1-methylindole-2-carboxylate;1-methyl-6-(2-methylsulfonylethyl)indole-2-carboxylic acid has a molecular weight of 1064.13 g/mol, XLogP of 7.69, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-methyl-6-(2-methylsulfonylethyl)indole-2-carboxamide;ethyl 6-bromo-1-methylindole-2-carboxylate;1-methyl-6-(2-methylsulfonylethyl)indole-2-carboxylic acid is sourced from PubChem (CID 158738925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).