2-[8-bromo-9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid

C21H19BrClNO2 — CID 15157538

IUPAC2-[8-bromo-9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESO=C(O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1c(Br)cccc21
InChIInChI=1S/C21H19BrClNO2/c22-18-6-2-5-17-16-4-1-3-14(11-19(25)26)20(16)24(21(17)18)12-13-7-9-15(23)10-8-13/h2,5-10,14H,1,3-4,11-12H2,(H,25,26)
InChIKeyBTWTZWMDGIJYTQ-UHFFFAOYSA-N
MW432.75 g/mol
LogP6.00
Rot. Bonds4

About 2-[8-bromo-9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid

2-[8-bromo-9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (PubChem CID 15157538) has the molecular formula C21H19BrClNO2 and a molecular weight of 432.75 g/mol. Its IUPAC name is 2-[8-bromo-9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[8-bromo-9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
PubChem CID15157538
Molecular FormulaC21H19BrClNO2
Molecular Weight432.75 g/mol
Exact Mass431.03
IUPAC Name2-[8-bromo-9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESO=C(O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1c(Br)cccc21
InChIInChI=1S/C21H19BrClNO2/c22-18-6-2-5-17-16-4-1-3-14(11-19(25)26)20(16)24(21(17)18)12-13-7-9-15(23)10-8-13/h2,5-10,14H,1,3-4,11-12H2,(H,25,26)
InChIKeyBTWTZWMDGIJYTQ-UHFFFAOYSA-N
XLogP6.00
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.75
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[8-bromo-9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The IUPAC name of 2-[8-bromo-9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (CID 15157538) is 2-[8-bromo-9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.
What is the SMILES notation for 2-[8-bromo-9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The canonical SMILES for 2-[8-bromo-9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is O=C(O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1c(Br)cccc21.
What is the InChIKey of 2-[8-bromo-9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The InChIKey is BTWTZWMDGIJYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClNO2/c22-18-6-2-5-17-16-4-1-3-14(11-19(25)26)20(16)24(21(17)18)12-13-7-9-15(23)10-8-13/h2,5-10,14H,1,3-4,11-12H2,(H,25,26).
What are the key properties of 2-[8-bromo-9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
2-[8-bromo-9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid has a molecular weight of 432.75 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-bromo-9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is sourced from PubChem (CID 15157538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).