2-[6-fluoro-3-[methyl-(4-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

C20H21FN4O2 — CID 71293627

IUPAC2-[6-fluoro-3-[methyl-(4-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCc1ccnc(N(C)C2CCc3c(c4cc(F)ccc4n3CC(=O)O)C2)n1
InChIInChI=1S/C20H21FN4O2/c1-12-7-8-22-20(23-12)24(2)14-4-6-18-16(10-14)15-9-13(21)3-5-17(15)25(18)11-19(26)27/h3,5,7-9,14H,4,6,10-11H2,1-2H3,(H,26,27)
InChIKeyXLWWRUKGJFPXIQ-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.96
Rot. Bonds4

About 2-[6-fluoro-3-[methyl-(4-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid

2-[6-fluoro-3-[methyl-(4-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (PubChem CID 71293627) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-[6-fluoro-3-[methyl-(4-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-3-[methyl-(4-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
PubChem CID71293627
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name2-[6-fluoro-3-[methyl-(4-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
SMILESCc1ccnc(N(C)C2CCc3c(c4cc(F)ccc4n3CC(=O)O)C2)n1
InChIInChI=1S/C20H21FN4O2/c1-12-7-8-22-20(23-12)24(2)14-4-6-18-16(10-14)15-9-13(21)3-5-17(15)25(18)11-19(26)27/h3,5,7-9,14H,4,6,10-11H2,1-2H3,(H,26,27)
InChIKeyXLWWRUKGJFPXIQ-UHFFFAOYSA-N
XLogP2.96
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-3-[methyl-(4-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-3-[methyl-(4-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid (CID 71293627) is 2-[6-fluoro-3-[methyl-(4-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-3-[methyl-(4-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-3-[methyl-(4-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is Cc1ccnc(N(C)C2CCc3c(c4cc(F)ccc4n3CC(=O)O)C2)n1.
What is the InChIKey of 2-[6-fluoro-3-[methyl-(4-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
The InChIKey is XLWWRUKGJFPXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2/c1-12-7-8-22-20(23-12)24(2)14-4-6-18-16(10-14)15-9-13(21)3-5-17(15)25(18)11-19(26)27/h3,5,7-9,14H,4,6,10-11H2,1-2H3,(H,26,27).
What are the key properties of 2-[6-fluoro-3-[methyl-(4-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid?
2-[6-fluoro-3-[methyl-(4-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid has a molecular weight of 368.41 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-3-[methyl-(4-methylpyrimidin-2-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid is sourced from PubChem (CID 71293627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).