9-(4-fluorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid

C27H22FNO4 — CID 141445332

IUPAC9-(4-fluorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
SMILESO=C(O)C1CCc2c(c3cc(OCc4ccccc4)ccc3n2C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C27H22FNO4/c28-20-9-6-18(7-10-20)26(30)29-24-12-8-19(27(31)32)14-22(24)23-15-21(11-13-25(23)29)33-16-17-4-2-1-3-5-17/h1-7,9-11,13,15,19H,8,12,14,16H2,(H,31,32)
InChIKeyMVNCGDHSTRHRQO-UHFFFAOYSA-N
MW443.47 g/mol
LogP5.24
Rot. Bonds5

About 9-(4-fluorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid

9-(4-fluorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid (PubChem CID 141445332) has the molecular formula C27H22FNO4 and a molecular weight of 443.47 g/mol. Its IUPAC name is 9-(4-fluorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid.

Molecular Properties

Compound Name9-(4-fluorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
PubChem CID141445332
Molecular FormulaC27H22FNO4
Molecular Weight443.47 g/mol
Exact Mass443.15
IUPAC Name9-(4-fluorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
SMILESO=C(O)C1CCc2c(c3cc(OCc4ccccc4)ccc3n2C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C27H22FNO4/c28-20-9-6-18(7-10-20)26(30)29-24-12-8-19(27(31)32)14-22(24)23-15-21(11-13-25(23)29)33-16-17-4-2-1-3-5-17/h1-7,9-11,13,15,19H,8,12,14,16H2,(H,31,32)
InChIKeyMVNCGDHSTRHRQO-UHFFFAOYSA-N
XLogP5.24
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(4-fluorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid?
The IUPAC name of 9-(4-fluorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid (CID 141445332) is 9-(4-fluorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid.
What is the SMILES notation for 9-(4-fluorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid?
The canonical SMILES for 9-(4-fluorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid is O=C(O)C1CCc2c(c3cc(OCc4ccccc4)ccc3n2C(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 9-(4-fluorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid?
The InChIKey is MVNCGDHSTRHRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FNO4/c28-20-9-6-18(7-10-20)26(30)29-24-12-8-19(27(31)32)14-22(24)23-15-21(11-13-25(23)29)33-16-17-4-2-1-3-5-17/h1-7,9-11,13,15,19H,8,12,14,16H2,(H,31,32).
What are the key properties of 9-(4-fluorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid?
9-(4-fluorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid has a molecular weight of 443.47 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorobenzoyl)-6-phenylmethoxy-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid is sourced from PubChem (CID 141445332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).