2-[(9R)-1-acetyl-10-(4-chlorophenyl)sulfanyl-3-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid

C22H19ClFNO3S — CID 59363865

IUPAC2-[(9R)-1-acetyl-10-(4-chlorophenyl)sulfanyl-3-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
SMILESCC(=O)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC[C@@H]1CC(=O)O
InChIInChI=1S/C22H19ClFNO3S/c1-12(26)17-10-15(24)11-18-20(17)22(29-16-6-4-14(23)5-7-16)21-13(9-19(27)28)3-2-8-25(18)21/h4-7,10-11,13H,2-3,8-9H2,1H3,(H,27,28)/t13-/m1/s1
InChIKeyHPFPEQZZMVRRIO-CYBMUJFWSA-N
MW431.92 g/mol
LogP6.14
Rot. Bonds5

About 2-[(9R)-1-acetyl-10-(4-chlorophenyl)sulfanyl-3-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid

2-[(9R)-1-acetyl-10-(4-chlorophenyl)sulfanyl-3-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid (PubChem CID 59363865) has the molecular formula C22H19ClFNO3S and a molecular weight of 431.92 g/mol. Its IUPAC name is 2-[(9R)-1-acetyl-10-(4-chlorophenyl)sulfanyl-3-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(9R)-1-acetyl-10-(4-chlorophenyl)sulfanyl-3-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
PubChem CID59363865
Molecular FormulaC22H19ClFNO3S
Molecular Weight431.92 g/mol
Exact Mass431.08
IUPAC Name2-[(9R)-1-acetyl-10-(4-chlorophenyl)sulfanyl-3-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
SMILESCC(=O)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC[C@@H]1CC(=O)O
InChIInChI=1S/C22H19ClFNO3S/c1-12(26)17-10-15(24)11-18-20(17)22(29-16-6-4-14(23)5-7-16)21-13(9-19(27)28)3-2-8-25(18)21/h4-7,10-11,13H,2-3,8-9H2,1H3,(H,27,28)/t13-/m1/s1
InChIKeyHPFPEQZZMVRRIO-CYBMUJFWSA-N
XLogP6.14
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.92
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(9R)-1-acetyl-10-(4-chlorophenyl)sulfanyl-3-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid?
The IUPAC name of 2-[(9R)-1-acetyl-10-(4-chlorophenyl)sulfanyl-3-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid (CID 59363865) is 2-[(9R)-1-acetyl-10-(4-chlorophenyl)sulfanyl-3-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid.
What is the SMILES notation for 2-[(9R)-1-acetyl-10-(4-chlorophenyl)sulfanyl-3-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid?
The canonical SMILES for 2-[(9R)-1-acetyl-10-(4-chlorophenyl)sulfanyl-3-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid is CC(=O)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(9R)-1-acetyl-10-(4-chlorophenyl)sulfanyl-3-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid?
The InChIKey is HPFPEQZZMVRRIO-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H19ClFNO3S/c1-12(26)17-10-15(24)11-18-20(17)22(29-16-6-4-14(23)5-7-16)21-13(9-19(27)28)3-2-8-25(18)21/h4-7,10-11,13H,2-3,8-9H2,1H3,(H,27,28)/t13-/m1/s1.
What are the key properties of 2-[(9R)-1-acetyl-10-(4-chlorophenyl)sulfanyl-3-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid?
2-[(9R)-1-acetyl-10-(4-chlorophenyl)sulfanyl-3-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid has a molecular weight of 431.92 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9R)-1-acetyl-10-(4-chlorophenyl)sulfanyl-3-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid is sourced from PubChem (CID 59363865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).