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

C23H23ClFNO3S — CID 10297505

IUPAC2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methoxypropyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCCC(OC)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIInChI=1S/C23H23ClFNO3S/c1-3-19(29-2)17-11-15(25)12-18-21(17)23(30-16-6-4-14(24)5-7-16)22-13(10-20(27)28)8-9-26(18)22/h4-7,11-13,19H,3,8-10H2,1-2H3,(H,27,28)
InChIKeyIMZLMODVPJWIKO-UHFFFAOYSA-N
MW447.96 g/mol
LogP6.64
Rot. Bonds7

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

2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methoxypropyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (PubChem CID 10297505) 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-methoxypropyl)-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-methoxypropyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
PubChem CID10297505
Molecular FormulaC23H23ClFNO3S
Molecular Weight447.96 g/mol
Exact Mass447.11
IUPAC Name2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methoxypropyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
SMILESCCC(OC)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIInChI=1S/C23H23ClFNO3S/c1-3-19(29-2)17-11-15(25)12-18-21(17)23(30-16-6-4-14(24)5-7-16)22-13(10-20(27)28)8-9-26(18)22/h4-7,11-13,19H,3,8-10H2,1-2H3,(H,27,28)
InChIKeyIMZLMODVPJWIKO-UHFFFAOYSA-N
XLogP6.64
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.96
LogP ≤ 56.64
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-(1-methoxypropyl)-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-methoxypropyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid (CID 10297505) is 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methoxypropyl)-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-methoxypropyl)-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-methoxypropyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is CCC(OC)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methoxypropyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
The InChIKey is IMZLMODVPJWIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFNO3S/c1-3-19(29-2)17-11-15(25)12-18-21(17)23(30-16-6-4-14(24)5-7-16)22-13(10-20(27)28)8-9-26(18)22/h4-7,11-13,19H,3,8-10H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methoxypropyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid?
2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methoxypropyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid has a molecular weight of 447.96 g/mol, XLogP of 6.64, 7 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-(1-methoxypropyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid is sourced from PubChem (CID 10297505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).