[9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl] benzoate

C26H22ClNO2 — CID 12891847

IUPAC[9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl] benzoate
SMILESO=C(OC1CCc2c(c3ccccc3n2Cc2ccc(Cl)cc2)C1)c1ccccc1
InChIInChI=1S/C26H22ClNO2/c27-20-12-10-18(11-13-20)17-28-24-9-5-4-8-22(24)23-16-21(14-15-25(23)28)30-26(29)19-6-2-1-3-7-19/h1-13,21H,14-17H2
InChIKeyIIYDYULZHMPWGS-UHFFFAOYSA-N
MW415.92 g/mol
LogP6.06
Rot. Bonds4

About [9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl] benzoate

[9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl] benzoate (PubChem CID 12891847) has the molecular formula C26H22ClNO2 and a molecular weight of 415.92 g/mol. Its IUPAC name is [9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl] benzoate.

Molecular Properties

Compound Name[9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl] benzoate
PubChem CID12891847
Molecular FormulaC26H22ClNO2
Molecular Weight415.92 g/mol
Exact Mass415.13
IUPAC Name[9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl] benzoate
SMILESO=C(OC1CCc2c(c3ccccc3n2Cc2ccc(Cl)cc2)C1)c1ccccc1
InChIInChI=1S/C26H22ClNO2/c27-20-12-10-18(11-13-20)17-28-24-9-5-4-8-22(24)23-16-21(14-15-25(23)28)30-26(29)19-6-2-1-3-7-19/h1-13,21H,14-17H2
InChIKeyIIYDYULZHMPWGS-UHFFFAOYSA-N
XLogP6.06
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.92
LogP ≤ 56.06
H-Bond Donors ≤ 50
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-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl] benzoate?
The IUPAC name of [9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl] benzoate (CID 12891847) is [9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl] benzoate.
What is the SMILES notation for [9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl] benzoate?
The canonical SMILES for [9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl] benzoate is O=C(OC1CCc2c(c3ccccc3n2Cc2ccc(Cl)cc2)C1)c1ccccc1.
What is the InChIKey of [9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl] benzoate?
The InChIKey is IIYDYULZHMPWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO2/c27-20-12-10-18(11-13-20)17-28-24-9-5-4-8-22(24)23-16-21(14-15-25(23)28)30-26(29)19-6-2-1-3-7-19/h1-13,21H,14-17H2.
What are the key properties of [9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl] benzoate?
[9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl] benzoate has a molecular weight of 415.92 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl] benzoate is sourced from PubChem (CID 12891847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).