4-(1,1-dioxothiazinan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-methylbenzamide

C22H25N3O3S — CID 7499091

IUPAC4-(1,1-dioxothiazinan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-methylbenzamide
SMILESCc1cc(C(=O)NCCc2c[nH]c3ccccc23)ccc1N1CCCCS1(=O)=O
InChIInChI=1S/C22H25N3O3S/c1-16-14-17(8-9-21(16)25-12-4-5-13-29(25,27)28)22(26)23-11-10-18-15-24-20-7-3-2-6-19(18)20/h2-3,6-9,14-15,24H,4-5,10-13H2,1H3,(H,23,26)
InChIKeyIYQBAYUQROGPEY-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.38
Rot. Bonds5

About 4-(1,1-dioxothiazinan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-methylbenzamide

4-(1,1-dioxothiazinan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-methylbenzamide (PubChem CID 7499091) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 4-(1,1-dioxothiazinan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-(1,1-dioxothiazinan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-methylbenzamide
PubChem CID7499091
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name4-(1,1-dioxothiazinan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-methylbenzamide
SMILESCc1cc(C(=O)NCCc2c[nH]c3ccccc23)ccc1N1CCCCS1(=O)=O
InChIInChI=1S/C22H25N3O3S/c1-16-14-17(8-9-21(16)25-12-4-5-13-29(25,27)28)22(26)23-11-10-18-15-24-20-7-3-2-6-19(18)20/h2-3,6-9,14-15,24H,4-5,10-13H2,1H3,(H,23,26)
InChIKeyIYQBAYUQROGPEY-UHFFFAOYSA-N
XLogP3.38
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811
N-[2-(1H-indol-3-yl)ethyl]-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 46349257
N-[2-(1H-indol-3-yl)ethyl]-8-(4-methylpiperazin-1-yl)naphthalene-2-carboxamide
CID 22115646
3-(dimethylsulfamoyl)-N-[2-(1H-indol-3-yl)ethyl]-4-methylbenzamide
CID 110295882
(6S)-N-[2-(1H-indol-3-yl)ethyl]-6-methyl-1,1-dioxo-1,4-thiazepane-4-carboxamide
CID 129402017
3,4-diethoxy-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 27645310
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3,4-dimethylbenzamide
CID 17271786
N-[2-(1H-indol-3-yl)ethyl]-2H-benzotriazole-5-carboxamide
CID 18532713
1-N-[2-(1H-indol-3-yl)ethyl]-3-N-(2-methoxyethyl)benzene-1,3-dicarboxamide
CID 109052528
3-chloro-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 787235
N-[2-(1H-indol-3-yl)ethyl]-4-(4-methylpiperidine-1-carbonyl)benzamide
CID 109044889
N-[2-(1H-indol-3-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 27644488

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-methylbenzamide?
The IUPAC name of 4-(1,1-dioxothiazinan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-methylbenzamide (CID 7499091) is 4-(1,1-dioxothiazinan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-methylbenzamide.
What is the SMILES notation for 4-(1,1-dioxothiazinan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-methylbenzamide?
The canonical SMILES for 4-(1,1-dioxothiazinan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-methylbenzamide is Cc1cc(C(=O)NCCc2c[nH]c3ccccc23)ccc1N1CCCCS1(=O)=O.
What is the InChIKey of 4-(1,1-dioxothiazinan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-methylbenzamide?
The InChIKey is IYQBAYUQROGPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-16-14-17(8-9-21(16)25-12-4-5-13-29(25,27)28)22(26)23-11-10-18-15-24-20-7-3-2-6-19(18)20/h2-3,6-9,14-15,24H,4-5,10-13H2,1H3,(H,23,26).
What are the key properties of 4-(1,1-dioxothiazinan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-methylbenzamide?
4-(1,1-dioxothiazinan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-methylbenzamide has a molecular weight of 411.53 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiazinan-2-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-methylbenzamide is sourced from PubChem (CID 7499091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).