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

C26H21ClFNO3S — CID 10140744

IUPAC2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCOc1ccccc1-c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIInChI=1S/C26H21ClFNO3S/c1-32-22-5-3-2-4-19(22)20-13-17(28)14-21-24(20)26(33-18-8-6-16(27)7-9-18)25-15(12-23(30)31)10-11-29(21)25/h2-9,13-15H,10-12H2,1H3,(H,30,31)
InChIKeyCBHGCNOHQLPJPS-UHFFFAOYSA-N
MW481.98 g/mol
LogP7.22
Rot. Bonds6

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

2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 10140744) has the molecular formula C26H21ClFNO3S and a molecular weight of 481.98 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(2-methoxyphenyl)-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-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
PubChem CID10140744
Molecular FormulaC26H21ClFNO3S
Molecular Weight481.98 g/mol
Exact Mass481.09
IUPAC Name2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCOc1ccccc1-c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIInChI=1S/C26H21ClFNO3S/c1-32-22-5-3-2-4-19(22)20-13-17(28)14-21-24(20)26(33-18-8-6-16(27)7-9-18)25-15(12-23(30)31)10-11-29(21)25/h2-9,13-15H,10-12H2,1H3,(H,30,31)
InChIKeyCBHGCNOHQLPJPS-UHFFFAOYSA-N
XLogP7.22
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.98
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(2-methoxyphenyl)-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-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (CID 10140744) is 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(2-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is COc1ccccc1-c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The InChIKey is CBHGCNOHQLPJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFNO3S/c1-32-22-5-3-2-4-19(22)20-13-17(28)14-21-24(20)26(33-18-8-6-16(27)7-9-18)25-15(12-23(30)31)10-11-29(21)25/h2-9,13-15H,10-12H2,1H3,(H,30,31).
What are the key properties of 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid has a molecular weight of 481.98 g/mol, XLogP of 7.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is sourced from PubChem (CID 10140744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).