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

C21H20ClNO2 — CID 15157534

IUPAC2-[9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESO=C(O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1ccccc21
InChIInChI=1S/C21H20ClNO2/c22-16-10-8-14(9-11-16)13-23-19-7-2-1-5-17(19)18-6-3-4-15(21(18)23)12-20(24)25/h1-2,5,7-11,15H,3-4,6,12-13H2,(H,24,25)
InChIKeyAEIQZZAOZDLCSH-UHFFFAOYSA-N
MW353.85 g/mol
LogP5.24
Rot. Bonds4

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

2-[9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (PubChem CID 15157534) has the molecular formula C21H20ClNO2 and a molecular weight of 353.85 g/mol. Its IUPAC name is 2-[9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
PubChem CID15157534
Molecular FormulaC21H20ClNO2
Molecular Weight353.85 g/mol
Exact Mass353.12
IUPAC Name2-[9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESO=C(O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1ccccc21
InChIInChI=1S/C21H20ClNO2/c22-16-10-8-14(9-11-16)13-23-19-7-2-1-5-17(19)18-6-3-4-15(21(18)23)12-20(24)25/h1-2,5,7-11,15H,3-4,6,12-13H2,(H,24,25)
InChIKeyAEIQZZAOZDLCSH-UHFFFAOYSA-N
XLogP5.24
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.85
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The IUPAC name of 2-[9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (CID 15157534) is 2-[9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.
What is the SMILES notation for 2-[9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The canonical SMILES for 2-[9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is O=C(O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1ccccc21.
What is the InChIKey of 2-[9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The InChIKey is AEIQZZAOZDLCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO2/c22-16-10-8-14(9-11-16)13-23-19-7-2-1-5-17(19)18-6-3-4-15(21(18)23)12-20(24)25/h1-2,5,7-11,15H,3-4,6,12-13H2,(H,24,25).
What are the key properties of 2-[9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
2-[9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid has a molecular weight of 353.85 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[(4-chlorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is sourced from PubChem (CID 15157534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).