9-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid

C21H21NO3 — CID 10065528

IUPAC9-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
SMILESCOc1cccc(Cn2c3c(c4cccc(C(=O)O)c42)CCCC3)c1
InChIInChI=1S/C21H21NO3/c1-25-15-7-4-6-14(12-15)13-22-19-11-3-2-8-16(19)17-9-5-10-18(20(17)22)21(23)24/h4-7,9-10,12H,2-3,8,11,13H2,1H3,(H,23,24)
InChIKeyKUEGCJXOXVQDNU-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.28
Rot. Bonds4

About 9-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid

9-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid (PubChem CID 10065528) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 9-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid.

Molecular Properties

Compound Name9-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
PubChem CID10065528
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name9-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
SMILESCOc1cccc(Cn2c3c(c4cccc(C(=O)O)c42)CCCC3)c1
InChIInChI=1S/C21H21NO3/c1-25-15-7-4-6-14(12-15)13-22-19-11-3-2-8-16(19)17-9-5-10-18(20(17)22)21(23)24/h4-7,9-10,12H,2-3,8,11,13H2,1H3,(H,23,24)
InChIKeyKUEGCJXOXVQDNU-UHFFFAOYSA-N
XLogP4.28
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid?
The IUPAC name of 9-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid (CID 10065528) is 9-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid.
What is the SMILES notation for 9-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid?
The canonical SMILES for 9-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid is COc1cccc(Cn2c3c(c4cccc(C(=O)O)c42)CCCC3)c1.
What is the InChIKey of 9-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid?
The InChIKey is KUEGCJXOXVQDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-25-15-7-4-6-14(12-15)13-22-19-11-3-2-8-16(19)17-9-5-10-18(20(17)22)21(23)24/h4-7,9-10,12H,2-3,8,11,13H2,1H3,(H,23,24).
What are the key properties of 9-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid?
9-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid is sourced from PubChem (CID 10065528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).