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

C23H21F2NO4 — CID 14372516

IUPAC2-[6,8-difluoro-9-[(4-methoxycarbonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESCOC(=O)c1ccc(Cn2c3c(c4cc(F)cc(F)c42)CCCC3CC(=O)O)cc1
InChIInChI=1S/C23H21F2NO4/c1-30-23(29)14-7-5-13(6-8-14)12-26-21-15(9-20(27)28)3-2-4-17(21)18-10-16(24)11-19(25)22(18)26/h5-8,10-11,15H,2-4,9,12H2,1H3,(H,27,28)
InChIKeyCOTNOPOKLOMDFR-UHFFFAOYSA-N
MW413.42 g/mol
LogP4.65
Rot. Bonds5

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

2-[6,8-difluoro-9-[(4-methoxycarbonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (PubChem CID 14372516) has the molecular formula C23H21F2NO4 and a molecular weight of 413.42 g/mol. Its IUPAC name is 2-[6,8-difluoro-9-[(4-methoxycarbonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6,8-difluoro-9-[(4-methoxycarbonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
PubChem CID14372516
Molecular FormulaC23H21F2NO4
Molecular Weight413.42 g/mol
Exact Mass413.14
IUPAC Name2-[6,8-difluoro-9-[(4-methoxycarbonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESCOC(=O)c1ccc(Cn2c3c(c4cc(F)cc(F)c42)CCCC3CC(=O)O)cc1
InChIInChI=1S/C23H21F2NO4/c1-30-23(29)14-7-5-13(6-8-14)12-26-21-15(9-20(27)28)3-2-4-17(21)18-10-16(24)11-19(25)22(18)26/h5-8,10-11,15H,2-4,9,12H2,1H3,(H,27,28)
InChIKeyCOTNOPOKLOMDFR-UHFFFAOYSA-N
XLogP4.65
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6,8-difluoro-9-[(4-methoxycarbonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The IUPAC name of 2-[6,8-difluoro-9-[(4-methoxycarbonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (CID 14372516) is 2-[6,8-difluoro-9-[(4-methoxycarbonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.
What is the SMILES notation for 2-[6,8-difluoro-9-[(4-methoxycarbonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The canonical SMILES for 2-[6,8-difluoro-9-[(4-methoxycarbonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is COC(=O)c1ccc(Cn2c3c(c4cc(F)cc(F)c42)CCCC3CC(=O)O)cc1.
What is the InChIKey of 2-[6,8-difluoro-9-[(4-methoxycarbonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The InChIKey is COTNOPOKLOMDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO4/c1-30-23(29)14-7-5-13(6-8-14)12-26-21-15(9-20(27)28)3-2-4-17(21)18-10-16(24)11-19(25)22(18)26/h5-8,10-11,15H,2-4,9,12H2,1H3,(H,27,28).
What are the key properties of 2-[6,8-difluoro-9-[(4-methoxycarbonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
2-[6,8-difluoro-9-[(4-methoxycarbonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid has a molecular weight of 413.42 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,8-difluoro-9-[(4-methoxycarbonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is sourced from PubChem (CID 14372516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).