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

C23H23ClFNO3S — CID 10204113

IUPAC2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-hydroxy-2-methylpropyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCC(C)C(O)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIInChI=1S/C23H23ClFNO3S/c1-12(2)22(29)17-10-15(25)11-18-20(17)23(30-16-5-3-14(24)4-6-16)21-13(9-19(27)28)7-8-26(18)21/h3-6,10-13,22,29H,7-9H2,1-2H3,(H,27,28)
InChIKeyHNYWTBDLRJSCMP-UHFFFAOYSA-N
MW447.96 g/mol
LogP6.24
Rot. Bonds6

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

2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-hydroxy-2-methylpropyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 10204113) has the molecular formula C23H23ClFNO3S and a molecular weight of 447.96 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-hydroxy-2-methylpropyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-hydroxy-2-methylpropyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
PubChem CID10204113
Molecular FormulaC23H23ClFNO3S
Molecular Weight447.96 g/mol
Exact Mass447.11
IUPAC Name2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-hydroxy-2-methylpropyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCC(C)C(O)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIInChI=1S/C23H23ClFNO3S/c1-12(2)22(29)17-10-15(25)11-18-20(17)23(30-16-5-3-14(24)4-6-16)21-13(9-19(27)28)7-8-26(18)21/h3-6,10-13,22,29H,7-9H2,1-2H3,(H,27,28)
InChIKeyHNYWTBDLRJSCMP-UHFFFAOYSA-N
XLogP6.24
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.96
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

L-888607
CID 44403763
(9-((4-chlorophenyl)thio)-6-fluoro-2,3-dihydro-1H-pyrrolo(1,2-a)indol-1-yl)acetic acid
CID 44450494
[9-[(4-chlorophenyl)-sulfanyl]-6-fluoro-8-(1-hydroxyethyl)-2,3-dihydro-1H-pyrrolo [1,2-a]indol-1-yl]acetic acid
CID 10112823
2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-pentan-3-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 10114504
9-[(4-Chlorophenyl)thio]-8-cyclopropyl-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indole-1-acetic acid
CID 10136631
2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-propan-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 10136760
2-[5-acetyl-4-(4-chlorophenyl)sulfanyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 10158956
2-[4-(4-chlorophenyl)sulfanyl-5-ethylsulfonyl-7-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 10162132
2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 10204462
2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methoxypropyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 10297505
[9-[(4-chlorophenyl)sulfanyl]-6-fluoro-8-[1-(methyl-sulfanyl)ethyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetic acid
CID 10297616
2-[4-(4-chloro-2-fluorophenyl)sulfanyl-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 44450427

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-hydroxy-2-methylpropyl)-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-(1-hydroxy-2-methylpropyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (CID 10204113) is 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-hydroxy-2-methylpropyl)-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-(1-hydroxy-2-methylpropyl)-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-(1-hydroxy-2-methylpropyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is CC(C)C(O)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-hydroxy-2-methylpropyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The InChIKey is HNYWTBDLRJSCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFNO3S/c1-12(2)22(29)17-10-15(25)11-18-20(17)23(30-16-5-3-14(24)4-6-16)21-13(9-19(27)28)7-8-26(18)21/h3-6,10-13,22,29H,7-9H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-hydroxy-2-methylpropyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-hydroxy-2-methylpropyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid has a molecular weight of 447.96 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 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-(1-hydroxy-2-methylpropyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is sourced from PubChem (CID 10204113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).