2-[5-fluoro-2-methyl-3-[(3-methyl-2H-1,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid

C20H18FN3O2S — CID 138663255

IUPAC2-[5-fluoro-2-methyl-3-[(3-methyl-2H-1,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid
SMILESCC1=Nc2cc(Cc3c(C)n(CC(=O)O)c4ccc(F)cc34)ccc2SN1
InChIInChI=1S/C20H18FN3O2S/c1-11-15(7-13-3-6-19-17(8-13)22-12(2)23-27-19)16-9-14(21)4-5-18(16)24(11)10-20(25)26/h3-6,8-9H,7,10H2,1-2H3,(H,22,23)(H,25,26)
InChIKeyUERZLNLTJKADCI-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.42
Rot. Bonds4

About 2-[5-fluoro-2-methyl-3-[(3-methyl-2H-1,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid

2-[5-fluoro-2-methyl-3-[(3-methyl-2H-1,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid (PubChem CID 138663255) has the molecular formula C20H18FN3O2S and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[(3-methyl-2H-1,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-3-[(3-methyl-2H-1,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid
PubChem CID138663255
Molecular FormulaC20H18FN3O2S
Molecular Weight383.45 g/mol
Exact Mass383.11
IUPAC Name2-[5-fluoro-2-methyl-3-[(3-methyl-2H-1,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid
SMILESCC1=Nc2cc(Cc3c(C)n(CC(=O)O)c4ccc(F)cc34)ccc2SN1
InChIInChI=1S/C20H18FN3O2S/c1-11-15(7-13-3-6-19-17(8-13)22-12(2)23-27-19)16-9-14(21)4-5-18(16)24(11)10-20(25)26/h3-6,8-9H,7,10H2,1-2H3,(H,22,23)(H,25,26)
InChIKeyUERZLNLTJKADCI-UHFFFAOYSA-N
XLogP4.42
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methyl-3-[(3-methyl-2H-1,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-3-[(3-methyl-2H-1,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid (CID 138663255) is 2-[5-fluoro-2-methyl-3-[(3-methyl-2H-1,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[(3-methyl-2H-1,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-[(3-methyl-2H-1,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid is CC1=Nc2cc(Cc3c(C)n(CC(=O)O)c4ccc(F)cc34)ccc2SN1.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-[(3-methyl-2H-1,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid?
The InChIKey is UERZLNLTJKADCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2S/c1-11-15(7-13-3-6-19-17(8-13)22-12(2)23-27-19)16-9-14(21)4-5-18(16)24(11)10-20(25)26/h3-6,8-9H,7,10H2,1-2H3,(H,22,23)(H,25,26).
What are the key properties of 2-[5-fluoro-2-methyl-3-[(3-methyl-2H-1,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid?
2-[5-fluoro-2-methyl-3-[(3-methyl-2H-1,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid has a molecular weight of 383.45 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-3-[(3-methyl-2H-1,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 138663255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).