2-[6-bromo-9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]butanoic acid

C23H23BrClNO2 — CID 67866802

IUPAC2-[6-bromo-9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)C1CCCc2c1n(Cc1ccc(Cl)cc1)c1ccc(Br)cc21
InChIInChI=1S/C23H23BrClNO2/c1-2-17(23(27)28)18-4-3-5-19-20-12-15(24)8-11-21(20)26(22(18)19)13-14-6-9-16(25)10-7-14/h6-12,17-18H,2-5,13H2,1H3,(H,27,28)
InChIKeyINFXMIISRHIHKT-UHFFFAOYSA-N
MW460.80 g/mol
LogP6.64
Rot. Bonds5

About 2-[6-bromo-9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]butanoic acid

2-[6-bromo-9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]butanoic acid (PubChem CID 67866802) has the molecular formula C23H23BrClNO2 and a molecular weight of 460.80 g/mol. Its IUPAC name is 2-[6-bromo-9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[6-bromo-9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]butanoic acid
PubChem CID67866802
Molecular FormulaC23H23BrClNO2
Molecular Weight460.80 g/mol
Exact Mass459.06
IUPAC Name2-[6-bromo-9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)C1CCCc2c1n(Cc1ccc(Cl)cc1)c1ccc(Br)cc21
InChIInChI=1S/C23H23BrClNO2/c1-2-17(23(27)28)18-4-3-5-19-20-12-15(24)8-11-21(20)26(22(18)19)13-14-6-9-16(25)10-7-14/h6-12,17-18H,2-5,13H2,1H3,(H,27,28)
InChIKeyINFXMIISRHIHKT-UHFFFAOYSA-N
XLogP6.64
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.80
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]butanoic acid?
The IUPAC name of 2-[6-bromo-9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]butanoic acid (CID 67866802) is 2-[6-bromo-9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]butanoic acid.
What is the SMILES notation for 2-[6-bromo-9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]butanoic acid?
The canonical SMILES for 2-[6-bromo-9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]butanoic acid is CCC(C(=O)O)C1CCCc2c1n(Cc1ccc(Cl)cc1)c1ccc(Br)cc21.
What is the InChIKey of 2-[6-bromo-9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]butanoic acid?
The InChIKey is INFXMIISRHIHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrClNO2/c1-2-17(23(27)28)18-4-3-5-19-20-12-15(24)8-11-21(20)26(22(18)19)13-14-6-9-16(25)10-7-14/h6-12,17-18H,2-5,13H2,1H3,(H,27,28).
What are the key properties of 2-[6-bromo-9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]butanoic acid?
2-[6-bromo-9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]butanoic acid has a molecular weight of 460.80 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]butanoic acid is sourced from PubChem (CID 67866802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).