2-[4-(benzylamino)-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid

C24H21ClN2O2S — CID 141369830

IUPAC2-[4-(benzylamino)-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid
SMILESCc1c(Sc2ccc(Cl)cc2)c2c(NCc3ccccc3)cccc2n1CC(=O)O
InChIInChI=1S/C24H21ClN2O2S/c1-16-24(30-19-12-10-18(25)11-13-19)23-20(26-14-17-6-3-2-4-7-17)8-5-9-21(23)27(16)15-22(28)29/h2-13,26H,14-15H2,1H3,(H,28,29)
InChIKeyZQNVFONREIZFHZ-UHFFFAOYSA-N
MW436.96 g/mol
LogP6.45
Rot. Bonds7

About 2-[4-(benzylamino)-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid

2-[4-(benzylamino)-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid (PubChem CID 141369830) has the molecular formula C24H21ClN2O2S and a molecular weight of 436.96 g/mol. Its IUPAC name is 2-[4-(benzylamino)-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(benzylamino)-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid
PubChem CID141369830
Molecular FormulaC24H21ClN2O2S
Molecular Weight436.96 g/mol
Exact Mass436.10
IUPAC Name2-[4-(benzylamino)-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid
SMILESCc1c(Sc2ccc(Cl)cc2)c2c(NCc3ccccc3)cccc2n1CC(=O)O
InChIInChI=1S/C24H21ClN2O2S/c1-16-24(30-19-12-10-18(25)11-13-19)23-20(26-14-17-6-3-2-4-7-17)8-5-9-21(23)27(16)15-22(28)29/h2-13,26H,14-15H2,1H3,(H,28,29)
InChIKeyZQNVFONREIZFHZ-UHFFFAOYSA-N
XLogP6.45
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.96
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(4-chlorophenyl)sulfanyl-2-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid
CID 11573514
ethyl 2-[3-(4-chlorophenyl)sulfanyl-4-(ethylcarbamoylamino)-2-methylindol-1-yl]acetate
CID 141261636
2-[6-chloro-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid
CID 10090285
2-[4-(methanesulfonamido)-3-(3-methoxyphenyl)sulfanyl-2-methylindol-1-yl]acetic acid
CID 11212310
2-[3-(2-chlorophenyl)sulfanyl-5-fluoro-2,4-dimethylindol-1-yl]acetic acid
CID 10361383
2-[3-(3-chlorophenyl)sulfanyl-2,5-dimethyl-4-methylsulfonylindol-1-yl]acetic acid
CID 21077815
2-[4-acetamido-3-(4-chlorophenoxy)-2-methylindol-1-yl]acetic acid
CID 11682247
2-[3-(4-chlorophenoxy)-4-(methanesulfonamido)-2-methylindol-1-yl]acetic acid
CID 11611215
2-(2,3,4-trimethylindol-1-yl)acetic acid
CID 21386792
ethyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-nitroindol-1-yl]acetate;ethyl 2-(2-methyl-4-nitroindol-1-yl)acetate
CID 161232032
[4-amino-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl] acetate
CID 69285765
2-[4-acetamido-3-(3-chlorophenoxy)sulfonyl-2-methylindol-1-yl]acetic acid
CID 174739544

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzylamino)-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[4-(benzylamino)-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid (CID 141369830) is 2-[4-(benzylamino)-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(benzylamino)-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(benzylamino)-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid is Cc1c(Sc2ccc(Cl)cc2)c2c(NCc3ccccc3)cccc2n1CC(=O)O.
What is the InChIKey of 2-[4-(benzylamino)-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid?
The InChIKey is ZQNVFONREIZFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O2S/c1-16-24(30-19-12-10-18(25)11-13-19)23-20(26-14-17-6-3-2-4-7-17)8-5-9-21(23)27(16)15-22(28)29/h2-13,26H,14-15H2,1H3,(H,28,29).
What are the key properties of 2-[4-(benzylamino)-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid?
2-[4-(benzylamino)-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid has a molecular weight of 436.96 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzylamino)-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 141369830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).