methyl 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-1-yl]propanoate

C23H23ClFNO2 — CID 23043096

IUPACmethyl 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-1-yl]propanoate
SMILESCOC(=O)C(C)C1CCCc2c1n(Cc1ccc(Cl)cc1)c1ccc(F)cc21
InChIInChI=1S/C23H23ClFNO2/c1-14(23(27)28-2)18-4-3-5-19-20-12-17(25)10-11-21(20)26(22(18)19)13-15-6-8-16(24)9-7-15/h6-12,14,18H,3-5,13H2,1-2H3
InChIKeyOBFNQSNSOBRBAL-UHFFFAOYSA-N
MW399.89 g/mol
LogP5.71
Rot. Bonds4

About methyl 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-1-yl]propanoate

methyl 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-1-yl]propanoate (PubChem CID 23043096) has the molecular formula C23H23ClFNO2 and a molecular weight of 399.89 g/mol. Its IUPAC name is methyl 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-1-yl]propanoate
PubChem CID23043096
Molecular FormulaC23H23ClFNO2
Molecular Weight399.89 g/mol
Exact Mass399.14
IUPAC Namemethyl 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-1-yl]propanoate
SMILESCOC(=O)C(C)C1CCCc2c1n(Cc1ccc(Cl)cc1)c1ccc(F)cc21
InChIInChI=1S/C23H23ClFNO2/c1-14(23(27)28-2)18-4-3-5-19-20-12-17(25)10-11-21(20)26(22(18)19)13-15-6-8-16(24)9-7-15/h6-12,14,18H,3-5,13H2,1-2H3
InChIKeyOBFNQSNSOBRBAL-UHFFFAOYSA-N
XLogP5.71
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.89
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-1-yl]propanoate?
The IUPAC name of methyl 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-1-yl]propanoate (CID 23043096) is methyl 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-1-yl]propanoate.
What is the SMILES notation for methyl 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-1-yl]propanoate?
The canonical SMILES for methyl 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-1-yl]propanoate is COC(=O)C(C)C1CCCc2c1n(Cc1ccc(Cl)cc1)c1ccc(F)cc21.
What is the InChIKey of methyl 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-1-yl]propanoate?
The InChIKey is OBFNQSNSOBRBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFNO2/c1-14(23(27)28-2)18-4-3-5-19-20-12-17(25)10-11-21(20)26(22(18)19)13-15-6-8-16(24)9-7-15/h6-12,14,18H,3-5,13H2,1-2H3.
What are the key properties of methyl 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-1-yl]propanoate?
methyl 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-1-yl]propanoate has a molecular weight of 399.89 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[9-[(4-chlorophenyl)methyl]-6-fluoro-1,2,3,4-tetrahydrocarbazol-1-yl]propanoate is sourced from PubChem (CID 23043096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).