2-acetamido-3-(3-chloro-4-methylphenyl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]propanamide

C22H24ClN3O2S — CID 3341920

IUPAC2-acetamido-3-(3-chloro-4-methylphenyl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]propanamide
SMILESCC(=O)NC(CSc1ccc(C)c(Cl)c1)C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H24ClN3O2S/c1-14-7-8-17(11-19(14)23)29-13-21(26-15(2)27)22(28)24-10-9-16-12-25-20-6-4-3-5-18(16)20/h3-8,11-12,21,25H,9-10,13H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyDABHHBSEOLXQFM-UHFFFAOYSA-N
MW429.97 g/mol
LogP4.09
Rot. Bonds8

About 2-acetamido-3-(3-chloro-4-methylphenyl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]propanamide

2-acetamido-3-(3-chloro-4-methylphenyl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]propanamide (PubChem CID 3341920) has the molecular formula C22H24ClN3O2S and a molecular weight of 429.97 g/mol. Its IUPAC name is 2-acetamido-3-(3-chloro-4-methylphenyl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name2-acetamido-3-(3-chloro-4-methylphenyl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]propanamide
PubChem CID3341920
Molecular FormulaC22H24ClN3O2S
Molecular Weight429.97 g/mol
Exact Mass429.13
IUPAC Name2-acetamido-3-(3-chloro-4-methylphenyl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]propanamide
SMILESCC(=O)NC(CSc1ccc(C)c(Cl)c1)C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C22H24ClN3O2S/c1-14-7-8-17(11-19(14)23)29-13-21(26-15(2)27)22(28)24-10-9-16-12-25-20-6-4-3-5-18(16)20/h3-8,11-12,21,25H,9-10,13H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyDABHHBSEOLXQFM-UHFFFAOYSA-N
XLogP4.09
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.97
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]ethyl]-2-chlorobenzamide
CID 46442024
(2S)-2-acetamido-N-[(2,4-dichlorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 35806397
2-acetamido-N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(1H-indol-3-yl)propanamide
CID 42910705
3-bromo-2-(bromomethyl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 100943042
(2S)-2-amino-N-[2-(1H-indol-3-yl)ethyl]propanamide;hydrochloride
CID 119263369
1-[2-(2,4-dichlorophenyl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]urea
CID 108989626
1-[2-(1H-indol-3-yl)ethyl]-3-(2-methylphenyl)urea
CID 2238398
2-[[5-(3-chloro-4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 24519462
2-formamido-N-[2-(1H-indol-3-yl)ethyl]-3-sulfanylpropanamide
CID 163021795
[1-[2-(1H-indol-3-yl)ethylamino]-1-oxopentan-2-yl] acetate
CID 178136031
4-[2-(1H-indol-3-yl)ethylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496413
N-[2-(1H-indol-3-yl)ethyl]-N'-propan-2-yloxamide
CID 2026350

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(3-chloro-4-methylphenyl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]propanamide?
The IUPAC name of 2-acetamido-3-(3-chloro-4-methylphenyl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]propanamide (CID 3341920) is 2-acetamido-3-(3-chloro-4-methylphenyl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]propanamide.
What is the SMILES notation for 2-acetamido-3-(3-chloro-4-methylphenyl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]propanamide?
The canonical SMILES for 2-acetamido-3-(3-chloro-4-methylphenyl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]propanamide is CC(=O)NC(CSc1ccc(C)c(Cl)c1)C(=O)NCCc1c[nH]c2ccccc12.
What is the InChIKey of 2-acetamido-3-(3-chloro-4-methylphenyl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]propanamide?
The InChIKey is DABHHBSEOLXQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2S/c1-14-7-8-17(11-19(14)23)29-13-21(26-15(2)27)22(28)24-10-9-16-12-25-20-6-4-3-5-18(16)20/h3-8,11-12,21,25H,9-10,13H2,1-2H3,(H,24,28)(H,26,27).
What are the key properties of 2-acetamido-3-(3-chloro-4-methylphenyl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]propanamide?
2-acetamido-3-(3-chloro-4-methylphenyl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]propanamide has a molecular weight of 429.97 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(3-chloro-4-methylphenyl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]propanamide is sourced from PubChem (CID 3341920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).