N'-hydroxy-7-[3-(4-methyl-1,3-dioxetan-2-yl)propyl]-1-(4-methylphenyl)sulfonylindole-4-carboximidamide

C22H25N3O5S — CID 88568071

IUPACN'-hydroxy-7-[3-(4-methyl-1,3-dioxetan-2-yl)propyl]-1-(4-methylphenyl)sulfonylindole-4-carboximidamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c(/C(N)=N/O)ccc(CCCC4OC(C)O4)c32)cc1
InChIInChI=1S/C22H25N3O5S/c1-14-6-9-17(10-7-14)31(27,28)25-13-12-18-19(22(23)24-26)11-8-16(21(18)25)4-3-5-20-29-15(2)30-20/h6-13,15,20,26H,3-5H2,1-2H3,(H2,23,24)
InChIKeyNBVMKBMXMLKZKM-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.32
Rot. Bonds7

About N'-hydroxy-7-[3-(4-methyl-1,3-dioxetan-2-yl)propyl]-1-(4-methylphenyl)sulfonylindole-4-carboximidamide

N'-hydroxy-7-[3-(4-methyl-1,3-dioxetan-2-yl)propyl]-1-(4-methylphenyl)sulfonylindole-4-carboximidamide (PubChem CID 88568071) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is N'-hydroxy-7-[3-(4-methyl-1,3-dioxetan-2-yl)propyl]-1-(4-methylphenyl)sulfonylindole-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-7-[3-(4-methyl-1,3-dioxetan-2-yl)propyl]-1-(4-methylphenyl)sulfonylindole-4-carboximidamide
PubChem CID88568071
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC NameN'-hydroxy-7-[3-(4-methyl-1,3-dioxetan-2-yl)propyl]-1-(4-methylphenyl)sulfonylindole-4-carboximidamide
SMILESCc1ccc(S(=O)(=O)n2ccc3c(/C(N)=N/O)ccc(CCCC4OC(C)O4)c32)cc1
InChIInChI=1S/C22H25N3O5S/c1-14-6-9-17(10-7-14)31(27,28)25-13-12-18-19(22(23)24-26)11-8-16(21(18)25)4-3-5-20-29-15(2)30-20/h6-13,15,20,26H,3-5H2,1-2H3,(H2,23,24)
InChIKeyNBVMKBMXMLKZKM-UHFFFAOYSA-N
XLogP3.32
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-hydroxy-7-[3-(4-methyl-1,3-dioxetan-2-yl)propyl]-1-(4-methylphenyl)sulfonylindole-4-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(dimethoxymethyl)-1-(4-methylphenyl)sulfonyl-7,8-dihydro-6H-cyclopenta[g]indole
CID 101460395
7-Fluoro-4-(3-methoxycyclobutyl)-5-methyl-1-(4-methylphenyl)sulfonylindole
CID 171810557
1-(Benzenesulfonyl)-4-[2-(1,3-dioxolan-2-yl)ethyl]indole
CID 10247752
2-[5-Ethenyl-1-(4-methylphenyl)sulfonylindol-4-yl]ethyl acetate
CID 11153303
3-(4,4-Diethoxybutyl)-1-(4-methylphenyl)sulfonylindole
CID 16748533
2-[5-Ethenyl-3-methyl-1-(4-methylphenyl)sulfonylindol-4-yl]ethyl acetate
CID 102188911
4-(2,2-Dimethoxyethyl)-1-(4-methylbenzene-1-sulfonyl)-1H-indole
CID 71323715
Ethyl 3-{7-cyano-1-[(4-methylphenyl)sulfonyl]-1H-indol-4-yl}propanoate
CID 67283801
Ethyl 4-{4-cyano-1-[(4-methylphenyl)sulfonyl]-1H-indol-7-yl}butanoate
CID 67284354
Ethyl 4-{7-cyano-1-[(4-methylphenyl)sulfonyl]-1H-indol-4-yl}butanoate
CID 67284991
1-(Benzenesulfonyl)-4-(3-methoxypropyl)indole
CID 68880039
1-(Benzenesulfonyl)-3-[4-(4-methyl-1,3-dioxetan-2-yl)phenyl]indole
CID 70824146

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-7-[3-(4-methyl-1,3-dioxetan-2-yl)propyl]-1-(4-methylphenyl)sulfonylindole-4-carboximidamide?
The IUPAC name of N'-hydroxy-7-[3-(4-methyl-1,3-dioxetan-2-yl)propyl]-1-(4-methylphenyl)sulfonylindole-4-carboximidamide (CID 88568071) is N'-hydroxy-7-[3-(4-methyl-1,3-dioxetan-2-yl)propyl]-1-(4-methylphenyl)sulfonylindole-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-7-[3-(4-methyl-1,3-dioxetan-2-yl)propyl]-1-(4-methylphenyl)sulfonylindole-4-carboximidamide?
The canonical SMILES for N'-hydroxy-7-[3-(4-methyl-1,3-dioxetan-2-yl)propyl]-1-(4-methylphenyl)sulfonylindole-4-carboximidamide is Cc1ccc(S(=O)(=O)n2ccc3c(/C(N)=N/O)ccc(CCCC4OC(C)O4)c32)cc1.
What is the InChIKey of N'-hydroxy-7-[3-(4-methyl-1,3-dioxetan-2-yl)propyl]-1-(4-methylphenyl)sulfonylindole-4-carboximidamide?
The InChIKey is NBVMKBMXMLKZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-14-6-9-17(10-7-14)31(27,28)25-13-12-18-19(22(23)24-26)11-8-16(21(18)25)4-3-5-20-29-15(2)30-20/h6-13,15,20,26H,3-5H2,1-2H3,(H2,23,24).
What are the key properties of N'-hydroxy-7-[3-(4-methyl-1,3-dioxetan-2-yl)propyl]-1-(4-methylphenyl)sulfonylindole-4-carboximidamide?
N'-hydroxy-7-[3-(4-methyl-1,3-dioxetan-2-yl)propyl]-1-(4-methylphenyl)sulfonylindole-4-carboximidamide has a molecular weight of 443.53 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-7-[3-(4-methyl-1,3-dioxetan-2-yl)propyl]-1-(4-methylphenyl)sulfonylindole-4-carboximidamide is sourced from PubChem (CID 88568071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).