2-[2-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]acetic acid

C17H14ClNO2S — CID 56839997

IUPAC2-[2-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]acetic acid
SMILESCc1[nH]c2cc(Cl)ccc2c1Sc1ccccc1CC(=O)O
InChIInChI=1S/C17H14ClNO2S/c1-10-17(13-7-6-12(18)9-14(13)19-10)22-15-5-3-2-4-11(15)8-16(20)21/h2-7,9,19H,8H2,1H3,(H,20,21)
InChIKeyMCNFCKAJYZYTER-UHFFFAOYSA-N
MW331.82 g/mol
LogP4.91
Rot. Bonds4

About 2-[2-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]acetic acid

2-[2-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]acetic acid (PubChem CID 56839997) has the molecular formula C17H14ClNO2S and a molecular weight of 331.82 g/mol. Its IUPAC name is 2-[2-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]acetic acid
PubChem CID56839997
Molecular FormulaC17H14ClNO2S
Molecular Weight331.82 g/mol
Exact Mass331.04
IUPAC Name2-[2-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]acetic acid
SMILESCc1[nH]c2cc(Cl)ccc2c1Sc1ccccc1CC(=O)O
InChIInChI=1S/C17H14ClNO2S/c1-10-17(13-7-6-12(18)9-14(13)19-10)22-15-5-3-2-4-11(15)8-16(20)21/h2-7,9,19H,8H2,1H3,(H,20,21)
InChIKeyMCNFCKAJYZYTER-UHFFFAOYSA-N
XLogP4.91
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]acetic acid (CID 56839997) is 2-[2-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]acetic acid is Cc1[nH]c2cc(Cl)ccc2c1Sc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]acetic acid?
The InChIKey is MCNFCKAJYZYTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2S/c1-10-17(13-7-6-12(18)9-14(13)19-10)22-15-5-3-2-4-11(15)8-16(20)21/h2-7,9,19H,8H2,1H3,(H,20,21).
What are the key properties of 2-[2-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]acetic acid?
2-[2-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]acetic acid has a molecular weight of 331.82 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-chloro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]acetic acid is sourced from PubChem (CID 56839997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).