3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid

C23H31NO2 — CID 11199009

IUPAC3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid
SMILESCC(C)=C1CC[C@@H](C)[C@@](C)(Cc2c[nH]c3ccccc23)[C@@H]1CCC(=O)O
InChIInChI=1S/C23H31NO2/c1-15(2)18-10-9-16(3)23(4,20(18)11-12-22(25)26)13-17-14-24-21-8-6-5-7-19(17)21/h5-8,14,16,20,24H,9-13H2,1-4H3,(H,25,26)/t16-,20-,23-/m1/s1
InChIKeyGVPCTDRGYRLXLX-AYPBNUJASA-N
MW353.51 g/mol
LogP5.96
Rot. Bonds5

About 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid

3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid (PubChem CID 11199009) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid
PubChem CID11199009
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid
SMILESCC(C)=C1CC[C@@H](C)[C@@](C)(Cc2c[nH]c3ccccc23)[C@@H]1CCC(=O)O
InChIInChI=1S/C23H31NO2/c1-15(2)18-10-9-16(3)23(4,20(18)11-12-22(25)26)13-17-14-24-21-8-6-5-7-19(17)21/h5-8,14,16,20,24H,9-13H2,1-4H3,(H,25,26)/t16-,20-,23-/m1/s1
InChIKeyGVPCTDRGYRLXLX-AYPBNUJASA-N
XLogP5.96
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid?
The IUPAC name of 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid (CID 11199009) is 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid.
What is the SMILES notation for 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid?
The canonical SMILES for 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid is CC(C)=C1CC[C@@H](C)[C@@](C)(Cc2c[nH]c3ccccc23)[C@@H]1CCC(=O)O.
What is the InChIKey of 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid?
The InChIKey is GVPCTDRGYRLXLX-AYPBNUJASA-N. The full InChI is InChI=1S/C23H31NO2/c1-15(2)18-10-9-16(3)23(4,20(18)11-12-22(25)26)13-17-14-24-21-8-6-5-7-19(17)21/h5-8,14,16,20,24H,9-13H2,1-4H3,(H,25,26)/t16-,20-,23-/m1/s1.
What are the key properties of 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid?
3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid has a molecular weight of 353.51 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R,3R)-2-(1H-indol-3-ylmethyl)-2,3-dimethyl-6-propan-2-ylidenecyclohexyl]propanoic acid is sourced from PubChem (CID 11199009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).