ethyl 2-[3-(4-chlorophenyl)sulfanyl-4-(ethylcarbamoylamino)-2-methylindol-1-yl]acetate

C22H24ClN3O3S — CID 141261636

IUPACethyl 2-[3-(4-chlorophenyl)sulfanyl-4-(ethylcarbamoylamino)-2-methylindol-1-yl]acetate
SMILESCCNC(=O)Nc1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)OCC
InChIInChI=1S/C22H24ClN3O3S/c1-4-24-22(28)25-17-7-6-8-18-20(17)21(30-16-11-9-15(23)10-12-16)14(3)26(18)13-19(27)29-5-2/h6-12H,4-5,13H2,1-3H3,(H2,24,25,28)
InChIKeyZTNRWDRWKRAEHE-UHFFFAOYSA-N
MW445.97 g/mol
LogP5.46
Rot. Bonds7

About ethyl 2-[3-(4-chlorophenyl)sulfanyl-4-(ethylcarbamoylamino)-2-methylindol-1-yl]acetate

ethyl 2-[3-(4-chlorophenyl)sulfanyl-4-(ethylcarbamoylamino)-2-methylindol-1-yl]acetate (PubChem CID 141261636) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is ethyl 2-[3-(4-chlorophenyl)sulfanyl-4-(ethylcarbamoylamino)-2-methylindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-chlorophenyl)sulfanyl-4-(ethylcarbamoylamino)-2-methylindol-1-yl]acetate
PubChem CID141261636
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Nameethyl 2-[3-(4-chlorophenyl)sulfanyl-4-(ethylcarbamoylamino)-2-methylindol-1-yl]acetate
SMILESCCNC(=O)Nc1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)OCC
InChIInChI=1S/C22H24ClN3O3S/c1-4-24-22(28)25-17-7-6-8-18-20(17)21(30-16-11-9-15(23)10-12-16)14(3)26(18)13-19(27)29-5-2/h6-12H,4-5,13H2,1-3H3,(H2,24,25,28)
InChIKeyZTNRWDRWKRAEHE-UHFFFAOYSA-N
XLogP5.46
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.97
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[3-(4-chlorophenyl)sulfanyl-2-methyl-4-nitroindol-1-yl]acetate;ethyl 2-(2-methyl-4-nitroindol-1-yl)acetate
CID 161232032
2-[4-(benzylamino)-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid
CID 141369830
2-[4-acetamido-3-(4-chlorophenoxy)-2-methylindol-1-yl]acetic acid
CID 11682247
2-[6-chloro-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid
CID 10090285
[4-amino-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl] acetate
CID 69285765
2-[3-(4-chlorophenyl)sulfanyl-2-methylpyrrolo[3,2-b]pyridin-1-yl]acetic acid
CID 11573514
ethyl 2-[3-[(4-chlorophenyl)methyl]-2-methyliminobenzimidazol-1-yl]acetate
CID 10089739
2-[3-(4-chlorophenoxy)-4-(methanesulfonamido)-2-methylindol-1-yl]acetic acid
CID 11611215
1-(3-amino-2-methylphenyl)-3-ethylurea
CID 43164799
ethyl 2-(2,5-dimethylpyrrol-1-yl)acetate
CID 12894114
2-[4-acetamido-3-(3-chlorophenoxy)sulfonyl-2-methylindol-1-yl]acetic acid
CID 174739544
1-ethyl-3-[4-[4-(ethylcarbamoylamino)phenyl]sulfanylphenyl]urea
CID 27276347

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-chlorophenyl)sulfanyl-4-(ethylcarbamoylamino)-2-methylindol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-chlorophenyl)sulfanyl-4-(ethylcarbamoylamino)-2-methylindol-1-yl]acetate (CID 141261636) is ethyl 2-[3-(4-chlorophenyl)sulfanyl-4-(ethylcarbamoylamino)-2-methylindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-chlorophenyl)sulfanyl-4-(ethylcarbamoylamino)-2-methylindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-chlorophenyl)sulfanyl-4-(ethylcarbamoylamino)-2-methylindol-1-yl]acetate is CCNC(=O)Nc1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)OCC.
What is the InChIKey of ethyl 2-[3-(4-chlorophenyl)sulfanyl-4-(ethylcarbamoylamino)-2-methylindol-1-yl]acetate?
The InChIKey is ZTNRWDRWKRAEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-4-24-22(28)25-17-7-6-8-18-20(17)21(30-16-11-9-15(23)10-12-16)14(3)26(18)13-19(27)29-5-2/h6-12H,4-5,13H2,1-3H3,(H2,24,25,28).
What are the key properties of ethyl 2-[3-(4-chlorophenyl)sulfanyl-4-(ethylcarbamoylamino)-2-methylindol-1-yl]acetate?
ethyl 2-[3-(4-chlorophenyl)sulfanyl-4-(ethylcarbamoylamino)-2-methylindol-1-yl]acetate has a molecular weight of 445.97 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-chlorophenyl)sulfanyl-4-(ethylcarbamoylamino)-2-methylindol-1-yl]acetate is sourced from PubChem (CID 141261636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).