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

C55H71BrN6O8 — CID 158532551

IUPACN-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-6-(3-hydroxy-3-methylbutyl)-1-methylindole-2-carboxamide;ethyl 6-bromo-1-methylindole-2-carboxylate;6-(3-hydroxy-3-methylbutyl)-1-methylindole-2-carboxylic acid
SMILESCC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccc(CCC(C)(C)O)cc2n1C.CCOC(=O)c1cc2ccc(Br)cc2n1C.Cn1c(C(=O)O)cc2ccc(CCC(C)(C)O)cc21
InChIInChI=1S/C28H40N4O3.C15H19NO3.C12H12BrNO2/c1-18(2)14-21(17-29)30-26(33)22-8-6-7-9-23(22)31-27(34)25-16-20-11-10-19(12-13-28(3,4)35)15-24(20)32(25)5;1-15(2,19)7-6-10-4-5-11-9-13(14(17)18)16(3)12(11)8-10;1-3-16-12(15)11-6-8-4-5-9(13)7-10(8)14(11)2/h10-11,15-16,18,21-23,35H,6-9,12-14H2,1-5H3,(H,30,33)(H,31,34);4-5,8-9,19H,6-7H2,1-3H3,(H,17,18);4-7H,3H2,1-2H3/t21-,22+,23-;;/m0../s1
InChIKeyHNNVVGHLLZQGNG-QRJZXPFFSA-N
MW1024.11 g/mol
LogP9.92
Rot. Bonds15

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

N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-6-(3-hydroxy-3-methylbutyl)-1-methylindole-2-carboxamide;ethyl 6-bromo-1-methylindole-2-carboxylate;6-(3-hydroxy-3-methylbutyl)-1-methylindole-2-carboxylic acid (PubChem CID 158532551) has the molecular formula C55H71BrN6O8 and a molecular weight of 1024.11 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-6-(3-hydroxy-3-methylbutyl)-1-methylindole-2-carboxamide;ethyl 6-bromo-1-methylindole-2-carboxylate;6-(3-hydroxy-3-methylbutyl)-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound NameN-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-6-(3-hydroxy-3-methylbutyl)-1-methylindole-2-carboxamide;ethyl 6-bromo-1-methylindole-2-carboxylate;6-(3-hydroxy-3-methylbutyl)-1-methylindole-2-carboxylic acid
PubChem CID158532551
Molecular FormulaC55H71BrN6O8
Molecular Weight1024.11 g/mol
Exact Mass1022.45
IUPAC NameN-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-6-(3-hydroxy-3-methylbutyl)-1-methylindole-2-carboxamide;ethyl 6-bromo-1-methylindole-2-carboxylate;6-(3-hydroxy-3-methylbutyl)-1-methylindole-2-carboxylic acid
SMILESCC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccc(CCC(C)(C)O)cc2n1C.CCOC(=O)c1cc2ccc(Br)cc2n1C.Cn1c(C(=O)O)cc2ccc(CCC(C)(C)O)cc21
InChIInChI=1S/C28H40N4O3.C15H19NO3.C12H12BrNO2/c1-18(2)14-21(17-29)30-26(33)22-8-6-7-9-23(22)31-27(34)25-16-20-11-10-19(12-13-28(3,4)35)15-24(20)32(25)5;1-15(2,19)7-6-10-4-5-11-9-13(14(17)18)16(3)12(11)8-10;1-3-16-12(15)11-6-8-4-5-9(13)7-10(8)14(11)2/h10-11,15-16,18,21-23,35H,6-9,12-14H2,1-5H3,(H,30,33)(H,31,34);4-5,8-9,19H,6-7H2,1-3H3,(H,17,18);4-7H,3H2,1-2H3/t21-,22+,23-;;/m0../s1
InChIKeyHNNVVGHLLZQGNG-QRJZXPFFSA-N
XLogP9.92
TPSA200.84 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001024.11
LogP ≤ 59.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-6-(3-hydroxy-3-methylbutyl)-1-methylindole-2-carboxamide;ethyl 6-bromo-1-methylindole-2-carboxylate;6-(3-hydroxy-3-methylbutyl)-1-methylindole-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]-6-(3-hydroxy-3-methylbutyl)-1-methylindole-2-carboxamide;ethyl 6-bromo-1-methylindole-2-carboxylate;6-(3-hydroxy-3-methylbutyl)-1-methylindole-2-carboxylic acid?
The IUPAC name of N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-6-(3-hydroxy-3-methylbutyl)-1-methylindole-2-carboxamide;ethyl 6-bromo-1-methylindole-2-carboxylate;6-(3-hydroxy-3-methylbutyl)-1-methylindole-2-carboxylic acid (CID 158532551) is N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-6-(3-hydroxy-3-methylbutyl)-1-methylindole-2-carboxamide;ethyl 6-bromo-1-methylindole-2-carboxylate;6-(3-hydroxy-3-methylbutyl)-1-methylindole-2-carboxylic acid.
What is the SMILES notation for N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-6-(3-hydroxy-3-methylbutyl)-1-methylindole-2-carboxamide;ethyl 6-bromo-1-methylindole-2-carboxylate;6-(3-hydroxy-3-methylbutyl)-1-methylindole-2-carboxylic acid?
The canonical SMILES for N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-6-(3-hydroxy-3-methylbutyl)-1-methylindole-2-carboxamide;ethyl 6-bromo-1-methylindole-2-carboxylate;6-(3-hydroxy-3-methylbutyl)-1-methylindole-2-carboxylic acid is CC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccc(CCC(C)(C)O)cc2n1C.CCOC(=O)c1cc2ccc(Br)cc2n1C.Cn1c(C(=O)O)cc2ccc(CCC(C)(C)O)cc21.
What is the InChIKey of N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-6-(3-hydroxy-3-methylbutyl)-1-methylindole-2-carboxamide;ethyl 6-bromo-1-methylindole-2-carboxylate;6-(3-hydroxy-3-methylbutyl)-1-methylindole-2-carboxylic acid?
The InChIKey is HNNVVGHLLZQGNG-QRJZXPFFSA-N. The full InChI is InChI=1S/C28H40N4O3.C15H19NO3.C12H12BrNO2/c1-18(2)14-21(17-29)30-26(33)22-8-6-7-9-23(22)31-27(34)25-16-20-11-10-19(12-13-28(3,4)35)15-24(20)32(25)5;1-15(2,19)7-6-10-4-5-11-9-13(14(17)18)16(3)12(11)8-10;1-3-16-12(15)11-6-8-4-5-9(13)7-10(8)14(11)2/h10-11,15-16,18,21-23,35H,6-9,12-14H2,1-5H3,(H,30,33)(H,31,34);4-5,8-9,19H,6-7H2,1-3H3,(H,17,18);4-7H,3H2,1-2H3/t21-,22+,23-;;/m0../s1.
What are the key properties of N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-6-(3-hydroxy-3-methylbutyl)-1-methylindole-2-carboxamide;ethyl 6-bromo-1-methylindole-2-carboxylate;6-(3-hydroxy-3-methylbutyl)-1-methylindole-2-carboxylic acid?
N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-6-(3-hydroxy-3-methylbutyl)-1-methylindole-2-carboxamide;ethyl 6-bromo-1-methylindole-2-carboxylate;6-(3-hydroxy-3-methylbutyl)-1-methylindole-2-carboxylic acid has a molecular weight of 1024.11 g/mol, XLogP of 9.92, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-6-(3-hydroxy-3-methylbutyl)-1-methylindole-2-carboxamide;ethyl 6-bromo-1-methylindole-2-carboxylate;6-(3-hydroxy-3-methylbutyl)-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 158532551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).