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

C23H23F2N3O3 — CID 14372522

IUPAC2-[6,8-difluoro-9-[[4-(methylcarbamoylamino)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESCNC(=O)Nc1ccc(Cn2c3c(c4cc(F)cc(F)c42)CCCC3CC(=O)O)cc1
InChIInChI=1S/C23H23F2N3O3/c1-26-23(31)27-16-7-5-13(6-8-16)12-28-21-14(9-20(29)30)3-2-4-17(21)18-10-15(24)11-19(25)22(18)28/h5-8,10-11,14H,2-4,9,12H2,1H3,(H,29,30)(H2,26,27,31)
InChIKeyDDIPOWVSQBCFMJ-UHFFFAOYSA-N
MW427.45 g/mol
LogP4.61
Rot. Bonds5

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

2-[6,8-difluoro-9-[[4-(methylcarbamoylamino)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (PubChem CID 14372522) has the molecular formula C23H23F2N3O3 and a molecular weight of 427.45 g/mol. Its IUPAC name is 2-[6,8-difluoro-9-[[4-(methylcarbamoylamino)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6,8-difluoro-9-[[4-(methylcarbamoylamino)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
PubChem CID14372522
Molecular FormulaC23H23F2N3O3
Molecular Weight427.45 g/mol
Exact Mass427.17
IUPAC Name2-[6,8-difluoro-9-[[4-(methylcarbamoylamino)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESCNC(=O)Nc1ccc(Cn2c3c(c4cc(F)cc(F)c42)CCCC3CC(=O)O)cc1
InChIInChI=1S/C23H23F2N3O3/c1-26-23(31)27-16-7-5-13(6-8-16)12-28-21-14(9-20(29)30)3-2-4-17(21)18-10-15(24)11-19(25)22(18)28/h5-8,10-11,14H,2-4,9,12H2,1H3,(H,29,30)(H2,26,27,31)
InChIKeyDDIPOWVSQBCFMJ-UHFFFAOYSA-N
XLogP4.61
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6,8-difluoro-9-[[4-(methylcarbamoylamino)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The IUPAC name of 2-[6,8-difluoro-9-[[4-(methylcarbamoylamino)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (CID 14372522) is 2-[6,8-difluoro-9-[[4-(methylcarbamoylamino)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.
What is the SMILES notation for 2-[6,8-difluoro-9-[[4-(methylcarbamoylamino)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The canonical SMILES for 2-[6,8-difluoro-9-[[4-(methylcarbamoylamino)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is CNC(=O)Nc1ccc(Cn2c3c(c4cc(F)cc(F)c42)CCCC3CC(=O)O)cc1.
What is the InChIKey of 2-[6,8-difluoro-9-[[4-(methylcarbamoylamino)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The InChIKey is DDIPOWVSQBCFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O3/c1-26-23(31)27-16-7-5-13(6-8-16)12-28-21-14(9-20(29)30)3-2-4-17(21)18-10-15(24)11-19(25)22(18)28/h5-8,10-11,14H,2-4,9,12H2,1H3,(H,29,30)(H2,26,27,31).
What are the key properties of 2-[6,8-difluoro-9-[[4-(methylcarbamoylamino)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
2-[6,8-difluoro-9-[[4-(methylcarbamoylamino)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid has a molecular weight of 427.45 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,8-difluoro-9-[[4-(methylcarbamoylamino)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is sourced from PubChem (CID 14372522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).