2-[3-(4-chlorophenyl)sulfinyl-2,5-dimethylindol-1-yl]acetic acid

C18H16ClNO3S — CID 10021510

IUPAC2-[3-(4-chlorophenyl)sulfinyl-2,5-dimethylindol-1-yl]acetic acid
SMILESCc1ccc2c(c1)c(S(=O)c1ccc(Cl)cc1)c(C)n2CC(=O)O
InChIInChI=1S/C18H16ClNO3S/c1-11-3-8-16-15(9-11)18(12(2)20(16)10-17(21)22)24(23)14-6-4-13(19)5-7-14/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeyDNEDPPSLQNDMAL-UHFFFAOYSA-N
MW361.85 g/mol
LogP4.16
Rot. Bonds4

About 2-[3-(4-chlorophenyl)sulfinyl-2,5-dimethylindol-1-yl]acetic acid

2-[3-(4-chlorophenyl)sulfinyl-2,5-dimethylindol-1-yl]acetic acid (PubChem CID 10021510) has the molecular formula C18H16ClNO3S and a molecular weight of 361.85 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)sulfinyl-2,5-dimethylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)sulfinyl-2,5-dimethylindol-1-yl]acetic acid
PubChem CID10021510
Molecular FormulaC18H16ClNO3S
Molecular Weight361.85 g/mol
Exact Mass361.05
IUPAC Name2-[3-(4-chlorophenyl)sulfinyl-2,5-dimethylindol-1-yl]acetic acid
SMILESCc1ccc2c(c1)c(S(=O)c1ccc(Cl)cc1)c(C)n2CC(=O)O
InChIInChI=1S/C18H16ClNO3S/c1-11-3-8-16-15(9-11)18(12(2)20(16)10-17(21)22)24(23)14-6-4-13(19)5-7-14/h3-9H,10H2,1-2H3,(H,21,22)
InChIKeyDNEDPPSLQNDMAL-UHFFFAOYSA-N
XLogP4.16
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)sulfinyl-2,5-dimethylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-(4-chlorophenyl)sulfinyl-2,5-dimethylindol-1-yl]acetic acid (CID 10021510) is 2-[3-(4-chlorophenyl)sulfinyl-2,5-dimethylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-chlorophenyl)sulfinyl-2,5-dimethylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4-chlorophenyl)sulfinyl-2,5-dimethylindol-1-yl]acetic acid is Cc1ccc2c(c1)c(S(=O)c1ccc(Cl)cc1)c(C)n2CC(=O)O.
What is the InChIKey of 2-[3-(4-chlorophenyl)sulfinyl-2,5-dimethylindol-1-yl]acetic acid?
The InChIKey is DNEDPPSLQNDMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3S/c1-11-3-8-16-15(9-11)18(12(2)20(16)10-17(21)22)24(23)14-6-4-13(19)5-7-14/h3-9H,10H2,1-2H3,(H,21,22).
What are the key properties of 2-[3-(4-chlorophenyl)sulfinyl-2,5-dimethylindol-1-yl]acetic acid?
2-[3-(4-chlorophenyl)sulfinyl-2,5-dimethylindol-1-yl]acetic acid has a molecular weight of 361.85 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)sulfinyl-2,5-dimethylindol-1-yl]acetic acid is sourced from PubChem (CID 10021510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).