(2S,3aS,7aS)-1-[(E)-3-phenylprop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C18H21NO3 — CID 99962791

IUPAC(2S,3aS,7aS)-1-[(E)-3-phenylprop-2-enoyl]-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)/C=C/c1ccccc1
InChIInChI=1S/C18H21NO3/c20-17(11-10-13-6-2-1-3-7-13)19-15-9-5-4-8-14(15)12-16(19)18(21)22/h1-3,6-7,10-11,14-16H,4-5,8-9,12H2,(H,21,22)/b11-10+/t14-,15-,16-/m0/s1
InChIKeyFPWLRXSTNSAXQT-OCARLFBBSA-N
MW299.37 g/mol
LogP2.94
Rot. Bonds3

About (2S,3aS,7aS)-1-[(E)-3-phenylprop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aS)-1-[(E)-3-phenylprop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 99962791) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[(E)-3-phenylprop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-[(E)-3-phenylprop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID99962791
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(2S,3aS,7aS)-1-[(E)-3-phenylprop-2-enoyl]-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)/C=C/c1ccccc1
InChIInChI=1S/C18H21NO3/c20-17(11-10-13-6-2-1-3-7-13)19-15-9-5-4-8-14(15)12-16(19)18(21)22/h1-3,6-7,10-11,14-16H,4-5,8-9,12H2,(H,21,22)/b11-10+/t14-,15-,16-/m0/s1
InChIKeyFPWLRXSTNSAXQT-OCARLFBBSA-N
XLogP2.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[(E)-3-phenylprop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aS)-1-[(E)-3-phenylprop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 99962791) is (2S,3aS,7aS)-1-[(E)-3-phenylprop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aS)-1-[(E)-3-phenylprop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aS)-1-[(E)-3-phenylprop-2-enoyl]-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)/C=C/c1ccccc1.
What is the InChIKey of (2S,3aS,7aS)-1-[(E)-3-phenylprop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is FPWLRXSTNSAXQT-OCARLFBBSA-N. The full InChI is InChI=1S/C18H21NO3/c20-17(11-10-13-6-2-1-3-7-13)19-15-9-5-4-8-14(15)12-16(19)18(21)22/h1-3,6-7,10-11,14-16H,4-5,8-9,12H2,(H,21,22)/b11-10+/t14-,15-,16-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-[(E)-3-phenylprop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aS)-1-[(E)-3-phenylprop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-[(E)-3-phenylprop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 99962791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).