(2S,3aS,7aR)-1-(cyclohexylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C16H26N2O3 — CID 124710440

IUPAC(2S,3aS,7aR)-1-(cyclohexylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)NC1CCCCC1
InChIInChI=1S/C16H26N2O3/c19-15(20)14-10-11-6-4-5-9-13(11)18(14)16(21)17-12-7-2-1-3-8-12/h11-14H,1-10H2,(H,17,21)(H,19,20)/t11-,13+,14-/m0/s1
InChIKeyVYOGJLOLTXWSFO-YUTCNCBUSA-N
MW294.40 g/mol
LogP2.75
Rot. Bonds2

About (2S,3aS,7aR)-1-(cyclohexylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aR)-1-(cyclohexylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 124710440) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is (2S,3aS,7aR)-1-(cyclohexylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aR)-1-(cyclohexylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID124710440
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name(2S,3aS,7aR)-1-(cyclohexylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)NC1CCCCC1
InChIInChI=1S/C16H26N2O3/c19-15(20)14-10-11-6-4-5-9-13(11)18(14)16(21)17-12-7-2-1-3-8-12/h11-14H,1-10H2,(H,17,21)(H,19,20)/t11-,13+,14-/m0/s1
InChIKeyVYOGJLOLTXWSFO-YUTCNCBUSA-N
XLogP2.75
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(cyclohexylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 86775904
1-[(2-methylcyclopropyl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 62410736
1-(methylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61186665
(2S,3aS,7aS)-1-oxalo-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124734197
(2S,3aS,7aR)-1-[2-(cycloheptylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125118272
1-(2-methylpropylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61186463
1-(2,2-dimethylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771274
1-[(2-methylcyclopropyl)methylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 103995933
1-(1,2,4-triazin-3-ylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 114388798
1-(3-methylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61184043
1-(2,2-dimethylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 103463179
(2S,3aR,7aR)-1-(3,3,3-trifluoropropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833727

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-1-(cyclohexylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aR)-1-(cyclohexylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 124710440) is (2S,3aS,7aR)-1-(cyclohexylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aR)-1-(cyclohexylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aR)-1-(cyclohexylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)NC1CCCCC1.
What is the InChIKey of (2S,3aS,7aR)-1-(cyclohexylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is VYOGJLOLTXWSFO-YUTCNCBUSA-N. The full InChI is InChI=1S/C16H26N2O3/c19-15(20)14-10-11-6-4-5-9-13(11)18(14)16(21)17-12-7-2-1-3-8-12/h11-14H,1-10H2,(H,17,21)(H,19,20)/t11-,13+,14-/m0/s1.
What are the key properties of (2S,3aS,7aR)-1-(cyclohexylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aR)-1-(cyclohexylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 294.40 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-1-(cyclohexylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 124710440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).