2-[6-chloro-1-[(4-fluorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid

C18H15ClFNO3 — CID 18453730

IUPAC2-[6-chloro-1-[(4-fluorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1Cc1ccc(F)cc1
InChIInChI=1S/C18H15ClFNO3/c1-10-13(7-18(23)24)14-6-17(22)15(19)8-16(14)21(10)9-11-2-4-12(20)5-3-11/h2-6,8,22H,7,9H2,1H3,(H,23,24)
InChIKeyRWCPUYWDHAOGSB-UHFFFAOYSA-N
MW347.77 g/mol
LogP4.12
Rot. Bonds4

About 2-[6-chloro-1-[(4-fluorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid

2-[6-chloro-1-[(4-fluorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid (PubChem CID 18453730) has the molecular formula C18H15ClFNO3 and a molecular weight of 347.77 g/mol. Its IUPAC name is 2-[6-chloro-1-[(4-fluorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-1-[(4-fluorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
PubChem CID18453730
Molecular FormulaC18H15ClFNO3
Molecular Weight347.77 g/mol
Exact Mass347.07
IUPAC Name2-[6-chloro-1-[(4-fluorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1Cc1ccc(F)cc1
InChIInChI=1S/C18H15ClFNO3/c1-10-13(7-18(23)24)14-6-17(22)15(19)8-16(14)21(10)9-11-2-4-12(20)5-3-11/h2-6,8,22H,7,9H2,1H3,(H,23,24)
InChIKeyRWCPUYWDHAOGSB-UHFFFAOYSA-N
XLogP4.12
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.77
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-chloro-1-[(4-fluorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
The IUPAC name of 2-[6-chloro-1-[(4-fluorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid (CID 18453730) is 2-[6-chloro-1-[(4-fluorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-1-[(4-fluorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-1-[(4-fluorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1Cc1ccc(F)cc1.
What is the InChIKey of 2-[6-chloro-1-[(4-fluorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
The InChIKey is RWCPUYWDHAOGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO3/c1-10-13(7-18(23)24)14-6-17(22)15(19)8-16(14)21(10)9-11-2-4-12(20)5-3-11/h2-6,8,22H,7,9H2,1H3,(H,23,24).
What are the key properties of 2-[6-chloro-1-[(4-fluorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid?
2-[6-chloro-1-[(4-fluorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid has a molecular weight of 347.77 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-1-[(4-fluorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid is sourced from PubChem (CID 18453730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).