1-(2-phenylmethoxyethyl)-2,3,4,9-tetrahydro-1H-carbazole-4-carboxylic acid

C22H23NO3 — CID 152756855

IUPAC1-(2-phenylmethoxyethyl)-2,3,4,9-tetrahydro-1H-carbazole-4-carboxylic acid
SMILESO=C(O)C1CCC(CCOCc2ccccc2)c2[nH]c3ccccc3c21
InChIInChI=1S/C22H23NO3/c24-22(25)18-11-10-16(12-13-26-14-15-6-2-1-3-7-15)21-20(18)17-8-4-5-9-19(17)23-21/h1-9,16,18,23H,10-14H2,(H,24,25)
InChIKeyBUAWFVGKQZTGID-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.82
Rot. Bonds6

About 1-(2-phenylmethoxyethyl)-2,3,4,9-tetrahydro-1H-carbazole-4-carboxylic acid

1-(2-phenylmethoxyethyl)-2,3,4,9-tetrahydro-1H-carbazole-4-carboxylic acid (PubChem CID 152756855) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-(2-phenylmethoxyethyl)-2,3,4,9-tetrahydro-1H-carbazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-phenylmethoxyethyl)-2,3,4,9-tetrahydro-1H-carbazole-4-carboxylic acid
PubChem CID152756855
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name1-(2-phenylmethoxyethyl)-2,3,4,9-tetrahydro-1H-carbazole-4-carboxylic acid
SMILESO=C(O)C1CCC(CCOCc2ccccc2)c2[nH]c3ccccc3c21
InChIInChI=1S/C22H23NO3/c24-22(25)18-11-10-16(12-13-26-14-15-6-2-1-3-7-15)21-20(18)17-8-4-5-9-19(17)23-21/h1-9,16,18,23H,10-14H2,(H,24,25)
InChIKeyBUAWFVGKQZTGID-UHFFFAOYSA-N
XLogP4.82
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylmethoxyethyl)-2,3,4,9-tetrahydro-1H-carbazole-4-carboxylic acid?
The IUPAC name of 1-(2-phenylmethoxyethyl)-2,3,4,9-tetrahydro-1H-carbazole-4-carboxylic acid (CID 152756855) is 1-(2-phenylmethoxyethyl)-2,3,4,9-tetrahydro-1H-carbazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-phenylmethoxyethyl)-2,3,4,9-tetrahydro-1H-carbazole-4-carboxylic acid?
The canonical SMILES for 1-(2-phenylmethoxyethyl)-2,3,4,9-tetrahydro-1H-carbazole-4-carboxylic acid is O=C(O)C1CCC(CCOCc2ccccc2)c2[nH]c3ccccc3c21.
What is the InChIKey of 1-(2-phenylmethoxyethyl)-2,3,4,9-tetrahydro-1H-carbazole-4-carboxylic acid?
The InChIKey is BUAWFVGKQZTGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c24-22(25)18-11-10-16(12-13-26-14-15-6-2-1-3-7-15)21-20(18)17-8-4-5-9-19(17)23-21/h1-9,16,18,23H,10-14H2,(H,24,25).
What are the key properties of 1-(2-phenylmethoxyethyl)-2,3,4,9-tetrahydro-1H-carbazole-4-carboxylic acid?
1-(2-phenylmethoxyethyl)-2,3,4,9-tetrahydro-1H-carbazole-4-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylmethoxyethyl)-2,3,4,9-tetrahydro-1H-carbazole-4-carboxylic acid is sourced from PubChem (CID 152756855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).