2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(2-methylpyrazol-3-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

C23H19ClFN3O2S — CID 10226217

IUPAC2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(2-methylpyrazol-3-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCn1nccc1-c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIInChI=1S/C23H19ClFN3O2S/c1-27-18(6-8-26-27)17-11-15(25)12-19-21(17)23(31-16-4-2-14(24)3-5-16)22-13(10-20(29)30)7-9-28(19)22/h2-6,8,11-13H,7,9-10H2,1H3,(H,29,30)
InChIKeyNDYDDWUREJLXIU-UHFFFAOYSA-N
MW455.94 g/mol
LogP5.95
Rot. Bonds5

About 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(2-methylpyrazol-3-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid

2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(2-methylpyrazol-3-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 10226217) has the molecular formula C23H19ClFN3O2S and a molecular weight of 455.94 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(2-methylpyrazol-3-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(2-methylpyrazol-3-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
PubChem CID10226217
Molecular FormulaC23H19ClFN3O2S
Molecular Weight455.94 g/mol
Exact Mass455.09
IUPAC Name2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(2-methylpyrazol-3-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCn1nccc1-c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIInChI=1S/C23H19ClFN3O2S/c1-27-18(6-8-26-27)17-11-15(25)12-19-21(17)23(31-16-4-2-14(24)3-5-16)22-13(10-20(29)30)7-9-28(19)22/h2-6,8,11-13H,7,9-10H2,1H3,(H,29,30)
InChIKeyNDYDDWUREJLXIU-UHFFFAOYSA-N
XLogP5.95
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.94
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(2-methylpyrazol-3-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(2-methylpyrazol-3-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (CID 10226217) is 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(2-methylpyrazol-3-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(2-methylpyrazol-3-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(2-methylpyrazol-3-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is Cn1nccc1-c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(2-methylpyrazol-3-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The InChIKey is NDYDDWUREJLXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O2S/c1-27-18(6-8-26-27)17-11-15(25)12-19-21(17)23(31-16-4-2-14(24)3-5-16)22-13(10-20(29)30)7-9-28(19)22/h2-6,8,11-13H,7,9-10H2,1H3,(H,29,30).
What are the key properties of 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(2-methylpyrazol-3-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(2-methylpyrazol-3-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid has a molecular weight of 455.94 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(2-methylpyrazol-3-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is sourced from PubChem (CID 10226217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).