2-[9-[(4-chlorophenyl)methyl]-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid

C21H18ClF2NO2 — CID 14372497

IUPAC2-[9-[(4-chlorophenyl)methyl]-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESO=C(O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1c(F)cc(F)cc21
InChIInChI=1S/C21H18ClF2NO2/c22-14-6-4-12(5-7-14)11-25-20-13(8-19(26)27)2-1-3-16(20)17-9-15(23)10-18(24)21(17)25/h4-7,9-10,13H,1-3,8,11H2,(H,26,27)
InChIKeyBRIAEVLTRZHLAS-UHFFFAOYSA-N
MW389.83 g/mol
LogP5.52
Rot. Bonds4

About 2-[9-[(4-chlorophenyl)methyl]-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid

2-[9-[(4-chlorophenyl)methyl]-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (PubChem CID 14372497) has the molecular formula C21H18ClF2NO2 and a molecular weight of 389.83 g/mol. Its IUPAC name is 2-[9-[(4-chlorophenyl)methyl]-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[9-[(4-chlorophenyl)methyl]-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
PubChem CID14372497
Molecular FormulaC21H18ClF2NO2
Molecular Weight389.83 g/mol
Exact Mass389.10
IUPAC Name2-[9-[(4-chlorophenyl)methyl]-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESO=C(O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1c(F)cc(F)cc21
InChIInChI=1S/C21H18ClF2NO2/c22-14-6-4-12(5-7-14)11-25-20-13(8-19(26)27)2-1-3-16(20)17-9-15(23)10-18(24)21(17)25/h4-7,9-10,13H,1-3,8,11H2,(H,26,27)
InChIKeyBRIAEVLTRZHLAS-UHFFFAOYSA-N
XLogP5.52
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.83
LogP ≤ 55.52
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]-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The IUPAC name of 2-[9-[(4-chlorophenyl)methyl]-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (CID 14372497) is 2-[9-[(4-chlorophenyl)methyl]-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.
What is the SMILES notation for 2-[9-[(4-chlorophenyl)methyl]-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The canonical SMILES for 2-[9-[(4-chlorophenyl)methyl]-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is O=C(O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1c(F)cc(F)cc21.
What is the InChIKey of 2-[9-[(4-chlorophenyl)methyl]-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The InChIKey is BRIAEVLTRZHLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2NO2/c22-14-6-4-12(5-7-14)11-25-20-13(8-19(26)27)2-1-3-16(20)17-9-15(23)10-18(24)21(17)25/h4-7,9-10,13H,1-3,8,11H2,(H,26,27).
What are the key properties of 2-[9-[(4-chlorophenyl)methyl]-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
2-[9-[(4-chlorophenyl)methyl]-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid has a molecular weight of 389.83 g/mol, XLogP of 5.52, 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]-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is sourced from PubChem (CID 14372497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).