N-[1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide

C21H25N3O4S — CID 55685369

IUPACN-[1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C)C(=O)NCCS(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C21H25N3O4S/c1-15-6-5-8-18(14-15)21(26)23-16(2)20(25)22-11-13-29(27,28)24-12-10-17-7-3-4-9-19(17)24/h3-9,14,16H,10-13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyAZXDGJYOCGPWKD-UHFFFAOYSA-N
MW415.52 g/mol
LogP1.62
Rot. Bonds7

About N-[1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide

N-[1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide (PubChem CID 55685369) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
PubChem CID55685369
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN-[1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C)C(=O)NCCS(=O)(=O)N2CCc3ccccc32)c1
InChIInChI=1S/C21H25N3O4S/c1-15-6-5-8-18(14-15)21(26)23-16(2)20(25)22-11-13-29(27,28)24-12-10-17-7-3-4-9-19(17)24/h3-9,14,16H,10-13H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyAZXDGJYOCGPWKD-UHFFFAOYSA-N
XLogP1.62
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-pyrrol-1-ylbenzamide
CID 55662732
3-[2-[[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632257
(2R)-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 51943603
1-(2,6-diethylphenyl)-3-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]urea
CID 55696623
N-[(2S)-1-[[(3S)-3-hydroxy-3-phenylpropyl]amino]-1-oxopropan-2-yl]-3-methylbenzamide
CID 97007071
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111635607
(2S)-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-(4-hydroxypiperidin-1-yl)-2-phenylacetamide
CID 97184970
(2S)-2-(benzimidazol-1-yl)-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]propanamide
CID 39315966
(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]propanamide
CID 124831156
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-5-(2,5-dimethylphenoxy)pentanamide
CID 60584916
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(2,5-dimethylphenyl)propanamide
CID 110343083
[2-(1-ethylsulfonyl-2,3-dihydroindol-5-yl)-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55374152

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide (CID 55685369) is N-[1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)NC(C)C(=O)NCCS(=O)(=O)N2CCc3ccccc32)c1.
What is the InChIKey of N-[1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide?
The InChIKey is AZXDGJYOCGPWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-15-6-5-8-18(14-15)21(26)23-16(2)20(25)22-11-13-29(27,28)24-12-10-17-7-3-4-9-19(17)24/h3-9,14,16H,10-13H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N-[1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide?
N-[1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide has a molecular weight of 415.52 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethylamino]-1-oxopropan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 55685369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).