N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-hydroxy-2-methylpropyl)indole-2-carboxamide;ethyl 1H-indole-2-carboxylate;1-(2-hydroxy-2-methylpropyl)indole-2-carboxylic acid

C50H62N6O8 — CID 160658376

IUPACN-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-hydroxy-2-methylpropyl)indole-2-carboxamide;ethyl 1H-indole-2-carboxylate;1-(2-hydroxy-2-methylpropyl)indole-2-carboxylic acid
SMILESCC(C)(O)Cn1c(C(=O)O)cc2ccccc21.CC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2n1CC(C)(C)O.CCOC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C26H36N4O3.C13H15NO3.C11H11NO2/c1-17(2)13-19(15-27)28-24(31)20-10-6-7-11-21(20)29-25(32)23-14-18-9-5-8-12-22(18)30(23)16-26(3,4)33;1-13(2,17)8-14-10-6-4-3-5-9(10)7-11(14)12(15)16;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h5,8-9,12,14,17,19-21,33H,6-7,10-11,13,16H2,1-4H3,(H,28,31)(H,29,32);3-7,17H,8H2,1-2H3,(H,15,16);3-7,12H,2H2,1H3/t19-,20+,21-;;/m0../s1
InChIKeyRLIPZSASOWTCHE-YDMVQGAPSA-N
MW875.08 g/mol
LogP8.21
Rot. Bonds13

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

N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-hydroxy-2-methylpropyl)indole-2-carboxamide;ethyl 1H-indole-2-carboxylate;1-(2-hydroxy-2-methylpropyl)indole-2-carboxylic acid (PubChem CID 160658376) has the molecular formula C50H62N6O8 and a molecular weight of 875.08 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-hydroxy-2-methylpropyl)indole-2-carboxamide;ethyl 1H-indole-2-carboxylate;1-(2-hydroxy-2-methylpropyl)indole-2-carboxylic acid.

Molecular Properties

Compound NameN-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-hydroxy-2-methylpropyl)indole-2-carboxamide;ethyl 1H-indole-2-carboxylate;1-(2-hydroxy-2-methylpropyl)indole-2-carboxylic acid
PubChem CID160658376
Molecular FormulaC50H62N6O8
Molecular Weight875.08 g/mol
Exact Mass874.46
IUPAC NameN-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-hydroxy-2-methylpropyl)indole-2-carboxamide;ethyl 1H-indole-2-carboxylate;1-(2-hydroxy-2-methylpropyl)indole-2-carboxylic acid
SMILESCC(C)(O)Cn1c(C(=O)O)cc2ccccc21.CC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2n1CC(C)(C)O.CCOC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C26H36N4O3.C13H15NO3.C11H11NO2/c1-17(2)13-19(15-27)28-24(31)20-10-6-7-11-21(20)29-25(32)23-14-18-9-5-8-12-22(18)30(23)16-26(3,4)33;1-13(2,17)8-14-10-6-4-3-5-9(10)7-11(14)12(15)16;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h5,8-9,12,14,17,19-21,33H,6-7,10-11,13,16H2,1-4H3,(H,28,31)(H,29,32);3-7,17H,8H2,1-2H3,(H,15,16);3-7,12H,2H2,1H3/t19-,20+,21-;;/m0../s1
InChIKeyRLIPZSASOWTCHE-YDMVQGAPSA-N
XLogP8.21
TPSA211.70 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.08
LogP ≤ 58.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-hydroxy-2-methylpropyl)indole-2-carboxamide;ethyl 1H-indole-2-carboxylate;1-(2-hydroxy-2-methylpropyl)indole-2-carboxylic acid with MolForge

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Related Compounds

ethyl 2-(4-(benzyloxy)-3-((S)-3-cyclohexyl-2-(1-methyl-1H-indole-2-carboxamido)propanamido)-2-oxobutanamido)acetate
CID 46891138
ethyl 1-[1-[benzoyl-[(4-ethylphenyl)methyl]amino]-2-(tert-butylamino)-2-oxoethyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 168297559
US10730832, Example 61
CID 145422764
2-[benzyl-[2-[2-(1H-indol-2-yl)-1-[(2S,5R)-4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]indol-3-yl]acetyl]amino]acetic acid
CID 171347414
3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 72948259
1-cyclohexyloxycarbonyloxyethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 72948448
2-morpholin-4-ylethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 72949354
3-phenylmethoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 72949355
[(2S)-2-methoxypropyl] 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 72949356
2-methoxyethyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 72949357
4-methoxybutyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 72949535
N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 90984527

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-hydroxy-2-methylpropyl)indole-2-carboxamide;ethyl 1H-indole-2-carboxylate;1-(2-hydroxy-2-methylpropyl)indole-2-carboxylic acid?
The IUPAC name of N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-hydroxy-2-methylpropyl)indole-2-carboxamide;ethyl 1H-indole-2-carboxylate;1-(2-hydroxy-2-methylpropyl)indole-2-carboxylic acid (CID 160658376) is N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-hydroxy-2-methylpropyl)indole-2-carboxamide;ethyl 1H-indole-2-carboxylate;1-(2-hydroxy-2-methylpropyl)indole-2-carboxylic acid.
What is the SMILES notation for N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-hydroxy-2-methylpropyl)indole-2-carboxamide;ethyl 1H-indole-2-carboxylate;1-(2-hydroxy-2-methylpropyl)indole-2-carboxylic acid?
The canonical SMILES for N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-hydroxy-2-methylpropyl)indole-2-carboxamide;ethyl 1H-indole-2-carboxylate;1-(2-hydroxy-2-methylpropyl)indole-2-carboxylic acid is CC(C)(O)Cn1c(C(=O)O)cc2ccccc21.CC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2n1CC(C)(C)O.CCOC(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-hydroxy-2-methylpropyl)indole-2-carboxamide;ethyl 1H-indole-2-carboxylate;1-(2-hydroxy-2-methylpropyl)indole-2-carboxylic acid?
The InChIKey is RLIPZSASOWTCHE-YDMVQGAPSA-N. The full InChI is InChI=1S/C26H36N4O3.C13H15NO3.C11H11NO2/c1-17(2)13-19(15-27)28-24(31)20-10-6-7-11-21(20)29-25(32)23-14-18-9-5-8-12-22(18)30(23)16-26(3,4)33;1-13(2,17)8-14-10-6-4-3-5-9(10)7-11(14)12(15)16;1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h5,8-9,12,14,17,19-21,33H,6-7,10-11,13,16H2,1-4H3,(H,28,31)(H,29,32);3-7,17H,8H2,1-2H3,(H,15,16);3-7,12H,2H2,1H3/t19-,20+,21-;;/m0../s1.
What are the key properties of N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-hydroxy-2-methylpropyl)indole-2-carboxamide;ethyl 1H-indole-2-carboxylate;1-(2-hydroxy-2-methylpropyl)indole-2-carboxylic acid?
N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-hydroxy-2-methylpropyl)indole-2-carboxamide;ethyl 1H-indole-2-carboxylate;1-(2-hydroxy-2-methylpropyl)indole-2-carboxylic acid has a molecular weight of 875.08 g/mol, XLogP of 8.21, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-hydroxy-2-methylpropyl)indole-2-carboxamide;ethyl 1H-indole-2-carboxylate;1-(2-hydroxy-2-methylpropyl)indole-2-carboxylic acid is sourced from PubChem (CID 160658376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).