9-[(4-methylphenyl)methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid

C28H27NO3 — CID 141445340

IUPAC9-[(4-methylphenyl)methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
SMILESCc1ccc(Cn2c3c(c4cc(OCc5ccccc5)ccc42)CC(C(=O)O)CC3)cc1
InChIInChI=1S/C28H27NO3/c1-19-7-9-20(10-8-19)17-29-26-13-11-22(28(30)31)15-24(26)25-16-23(12-14-27(25)29)32-18-21-5-3-2-4-6-21/h2-10,12,14,16,22H,11,13,15,17-18H2,1H3,(H,30,31)
InChIKeyFXFIJFPNLGETLD-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.77
Rot. Bonds6

About 9-[(4-methylphenyl)methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid

9-[(4-methylphenyl)methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid (PubChem CID 141445340) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 9-[(4-methylphenyl)methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid.

Molecular Properties

Compound Name9-[(4-methylphenyl)methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
PubChem CID141445340
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Name9-[(4-methylphenyl)methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
SMILESCc1ccc(Cn2c3c(c4cc(OCc5ccccc5)ccc42)CC(C(=O)O)CC3)cc1
InChIInChI=1S/C28H27NO3/c1-19-7-9-20(10-8-19)17-29-26-13-11-22(28(30)31)15-24(26)25-16-23(12-14-27(25)29)32-18-21-5-3-2-4-6-21/h2-10,12,14,16,22H,11,13,15,17-18H2,1H3,(H,30,31)
InChIKeyFXFIJFPNLGETLD-UHFFFAOYSA-N
XLogP5.77
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.77
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-[(4-methylphenyl)methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid?
The IUPAC name of 9-[(4-methylphenyl)methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid (CID 141445340) is 9-[(4-methylphenyl)methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid.
What is the SMILES notation for 9-[(4-methylphenyl)methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid?
The canonical SMILES for 9-[(4-methylphenyl)methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid is Cc1ccc(Cn2c3c(c4cc(OCc5ccccc5)ccc42)CC(C(=O)O)CC3)cc1.
What is the InChIKey of 9-[(4-methylphenyl)methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid?
The InChIKey is FXFIJFPNLGETLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO3/c1-19-7-9-20(10-8-19)17-29-26-13-11-22(28(30)31)15-24(26)25-16-23(12-14-27(25)29)32-18-21-5-3-2-4-6-21/h2-10,12,14,16,22H,11,13,15,17-18H2,1H3,(H,30,31).
What are the key properties of 9-[(4-methylphenyl)methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid?
9-[(4-methylphenyl)methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid has a molecular weight of 425.53 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-methylphenyl)methyl]-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid is sourced from PubChem (CID 141445340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).