1-[(3-methoxy-4-methylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C18H25NO3 — CID 122041117

IUPAC1-[(3-methoxy-4-methylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCOc1cc(CN2C(C(=O)O)CC3CCCCC32)ccc1C
InChIInChI=1S/C18H25NO3/c1-12-7-8-13(9-17(12)22-2)11-19-15-6-4-3-5-14(15)10-16(19)18(20)21/h7-9,14-16H,3-6,10-11H2,1-2H3,(H,20,21)
InChIKeyKUDTVXOKMNFLGT-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.22
Rot. Bonds4

About 1-[(3-methoxy-4-methylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[(3-methoxy-4-methylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 122041117) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 1-[(3-methoxy-4-methylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methoxy-4-methylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID122041117
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name1-[(3-methoxy-4-methylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCOc1cc(CN2C(C(=O)O)CC3CCCCC32)ccc1C
InChIInChI=1S/C18H25NO3/c1-12-7-8-13(9-17(12)22-2)11-19-15-6-4-3-5-14(15)10-16(19)18(20)21/h7-9,14-16H,3-6,10-11H2,1-2H3,(H,20,21)
InChIKeyKUDTVXOKMNFLGT-UHFFFAOYSA-N
XLogP3.22
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-4-methylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[(3-methoxy-4-methylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 122041117) is 1-[(3-methoxy-4-methylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[(3-methoxy-4-methylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[(3-methoxy-4-methylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is COc1cc(CN2C(C(=O)O)CC3CCCCC32)ccc1C.
What is the InChIKey of 1-[(3-methoxy-4-methylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is KUDTVXOKMNFLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-12-7-8-13(9-17(12)22-2)11-19-15-6-4-3-5-14(15)10-16(19)18(20)21/h7-9,14-16H,3-6,10-11H2,1-2H3,(H,20,21).
What are the key properties of 1-[(3-methoxy-4-methylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[(3-methoxy-4-methylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 303.40 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-4-methylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 122041117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).