2-[1-[(5-bromothiophen-2-yl)methyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid

C16H13BrFNO3S — CID 18453614

IUPAC2-[1-[(5-bromothiophen-2-yl)methyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(F)cc2n1Cc1ccc(Br)s1
InChIInChI=1S/C16H13BrFNO3S/c1-8-10(5-16(21)22)11-4-14(20)12(18)6-13(11)19(8)7-9-2-3-15(17)23-9/h2-4,6,20H,5,7H2,1H3,(H,21,22)
InChIKeyBFZUGFYCBZFGDP-UHFFFAOYSA-N
MW398.25 g/mol
LogP4.29
Rot. Bonds4

About 2-[1-[(5-bromothiophen-2-yl)methyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid

2-[1-[(5-bromothiophen-2-yl)methyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid (PubChem CID 18453614) has the molecular formula C16H13BrFNO3S and a molecular weight of 398.25 g/mol. Its IUPAC name is 2-[1-[(5-bromothiophen-2-yl)methyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5-bromothiophen-2-yl)methyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
PubChem CID18453614
Molecular FormulaC16H13BrFNO3S
Molecular Weight398.25 g/mol
Exact Mass396.98
IUPAC Name2-[1-[(5-bromothiophen-2-yl)methyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(F)cc2n1Cc1ccc(Br)s1
InChIInChI=1S/C16H13BrFNO3S/c1-8-10(5-16(21)22)11-4-14(20)12(18)6-13(11)19(8)7-9-2-3-15(17)23-9/h2-4,6,20H,5,7H2,1H3,(H,21,22)
InChIKeyBFZUGFYCBZFGDP-UHFFFAOYSA-N
XLogP4.29
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-[(5-bromothiophen-2-yl)methyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-[(5-bromothiophen-2-yl)methyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid (CID 18453614) is 2-[1-[(5-bromothiophen-2-yl)methyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(5-bromothiophen-2-yl)methyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(5-bromothiophen-2-yl)methyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(O)c(F)cc2n1Cc1ccc(Br)s1.
What is the InChIKey of 2-[1-[(5-bromothiophen-2-yl)methyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid?
The InChIKey is BFZUGFYCBZFGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO3S/c1-8-10(5-16(21)22)11-4-14(20)12(18)6-13(11)19(8)7-9-2-3-15(17)23-9/h2-4,6,20H,5,7H2,1H3,(H,21,22).
What are the key properties of 2-[1-[(5-bromothiophen-2-yl)methyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid?
2-[1-[(5-bromothiophen-2-yl)methyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid has a molecular weight of 398.25 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-bromothiophen-2-yl)methyl]-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 18453614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).