2-[(6,7-dimethyl-2-phenyl-1H-indol-3-yl)sulfanyl]acetic acid

C18H17NO2S — CID 71384097

IUPAC2-[(6,7-dimethyl-2-phenyl-1H-indol-3-yl)sulfanyl]acetic acid
SMILESCc1ccc2c(SCC(=O)O)c(-c3ccccc3)[nH]c2c1C
InChIInChI=1S/C18H17NO2S/c1-11-8-9-14-16(12(11)2)19-17(13-6-4-3-5-7-13)18(14)22-10-15(20)21/h3-9,19H,10H2,1-2H3,(H,20,21)
InChIKeyCQIDHRGAZSIRNJ-UHFFFAOYSA-N
MW311.41 g/mol
LogP4.63
Rot. Bonds4

About 2-[(6,7-dimethyl-2-phenyl-1H-indol-3-yl)sulfanyl]acetic acid

2-[(6,7-dimethyl-2-phenyl-1H-indol-3-yl)sulfanyl]acetic acid (PubChem CID 71384097) has the molecular formula C18H17NO2S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-[(6,7-dimethyl-2-phenyl-1H-indol-3-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(6,7-dimethyl-2-phenyl-1H-indol-3-yl)sulfanyl]acetic acid
PubChem CID71384097
Molecular FormulaC18H17NO2S
Molecular Weight311.41 g/mol
Exact Mass311.10
IUPAC Name2-[(6,7-dimethyl-2-phenyl-1H-indol-3-yl)sulfanyl]acetic acid
SMILESCc1ccc2c(SCC(=O)O)c(-c3ccccc3)[nH]c2c1C
InChIInChI=1S/C18H17NO2S/c1-11-8-9-14-16(12(11)2)19-17(13-6-4-3-5-7-13)18(14)22-10-15(20)21/h3-9,19H,10H2,1-2H3,(H,20,21)
InChIKeyCQIDHRGAZSIRNJ-UHFFFAOYSA-N
XLogP4.63
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-((2-Phenyl-1H-indol-3-yl)thio)acetic acid
CID 687308
2-[(2-methyl-1H-indol-3-yl)thio]Acetic acid
CID 759819
Methyl difluoro[(2-phenyl-1H-indol-3-yl)sulfanyl]acetate
CID 614299
N-(2,4-dimethylphenyl)-2-((2-methyl-1H-indol-3-yl)thio)acetamide
CID 2153522
2-methyl-3-((4-methylbenzyl)thio)-1H-indole
CID 2153536
ethyl 2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]acetate
CID 153619989
2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]acetic acid
CID 153620073
2-[[2-[3-(difluoromethyl)phenyl]-1H-indol-5-yl]sulfanyl]acetic acid
CID 172609078
2-[[2-(3-tert-butylphenyl)-6-fluoro-1H-indol-5-yl]sulfanyl]acetic acid
CID 172609321
2-[[2-(4-cyclopropyl-3-fluorophenyl)-1H-indol-5-yl]sulfanyl]acetic acid
CID 172609551
2-butyl-6-methyl-3-phenylsulfanyl-1H-indole
CID 138969711
2-[(2-methyl-1H-indol-3-yl)sulfanyl]-N-phenylacetamide
CID 2153517

Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dimethyl-2-phenyl-1H-indol-3-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(6,7-dimethyl-2-phenyl-1H-indol-3-yl)sulfanyl]acetic acid (CID 71384097) is 2-[(6,7-dimethyl-2-phenyl-1H-indol-3-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(6,7-dimethyl-2-phenyl-1H-indol-3-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(6,7-dimethyl-2-phenyl-1H-indol-3-yl)sulfanyl]acetic acid is Cc1ccc2c(SCC(=O)O)c(-c3ccccc3)[nH]c2c1C.
What is the InChIKey of 2-[(6,7-dimethyl-2-phenyl-1H-indol-3-yl)sulfanyl]acetic acid?
The InChIKey is CQIDHRGAZSIRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2S/c1-11-8-9-14-16(12(11)2)19-17(13-6-4-3-5-7-13)18(14)22-10-15(20)21/h3-9,19H,10H2,1-2H3,(H,20,21).
What are the key properties of 2-[(6,7-dimethyl-2-phenyl-1H-indol-3-yl)sulfanyl]acetic acid?
2-[(6,7-dimethyl-2-phenyl-1H-indol-3-yl)sulfanyl]acetic acid has a molecular weight of 311.41 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dimethyl-2-phenyl-1H-indol-3-yl)sulfanyl]acetic acid is sourced from PubChem (CID 71384097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).