1'-(1H-indol-3-ylmethyl)spiro[2,3-dihydro-5,1λ6,2-benzoxathiazepine-4,4'-piperidine] 1,1-dioxide

C21H23N3O3S — CID 171922080

IUPAC1'-(1H-indol-3-ylmethyl)spiro[2,3-dihydro-5,1λ6,2-benzoxathiazepine-4,4'-piperidine] 1,1-dioxide
SMILESO=S1(=O)NCC2(CCN(Cc3c[nH]c4ccccc34)CC2)Oc2ccccc21
InChIInChI=1S/C21H23N3O3S/c25-28(26)20-8-4-3-7-19(20)27-21(15-23-28)9-11-24(12-10-21)14-16-13-22-18-6-2-1-5-17(16)18/h1-8,13,22-23H,9-12,14-15H2
InChIKeyMTMLGNGVWVRASB-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.87
Rot. Bonds2

About 1'-(1H-indol-3-ylmethyl)spiro[2,3-dihydro-5,1λ6,2-benzoxathiazepine-4,4'-piperidine] 1,1-dioxide

1'-(1H-indol-3-ylmethyl)spiro[2,3-dihydro-5,1λ6,2-benzoxathiazepine-4,4'-piperidine] 1,1-dioxide (PubChem CID 171922080) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1'-(1H-indol-3-ylmethyl)spiro[2,3-dihydro-5,1λ6,2-benzoxathiazepine-4,4'-piperidine] 1,1-dioxide.

Molecular Properties

Compound Name1'-(1H-indol-3-ylmethyl)spiro[2,3-dihydro-5,1λ6,2-benzoxathiazepine-4,4'-piperidine] 1,1-dioxide
PubChem CID171922080
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name1'-(1H-indol-3-ylmethyl)spiro[2,3-dihydro-5,1λ6,2-benzoxathiazepine-4,4'-piperidine] 1,1-dioxide
SMILESO=S1(=O)NCC2(CCN(Cc3c[nH]c4ccccc34)CC2)Oc2ccccc21
InChIInChI=1S/C21H23N3O3S/c25-28(26)20-8-4-3-7-19(20)27-21(15-23-28)9-11-24(12-10-21)14-16-13-22-18-6-2-1-5-17(16)18/h1-8,13,22-23H,9-12,14-15H2
InChIKeyMTMLGNGVWVRASB-UHFFFAOYSA-N
XLogP2.87
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1'-(1H-indol-3-ylmethyl)spiro[2,3-dihydro-5,1λ6,2-benzoxathiazepine-4,4'-piperidine] 1,1-dioxide 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

1-(1H-indol-3-ylmethyl)-4-methylpiperidine-4-carboxylic acid
CID 65065153
1'-[2-(1H-indol-3-yl)ethyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 142706537
1'-(pyridin-4-ylmethyl)spiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,4'-piperidine] 1,1-dioxide
CID 118740597
3-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1H-indole
CID 674171
3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-indole
CID 878346
3-[[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1H-indole
CID 712566
1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 110397461
3-(4-chlorophenyl)-1-(1H-indol-3-ylmethyl)pyrrolidin-3-ol
CID 44591043
1-[1'-(1H-indol-3-ylmethyl)spiro[2,4-dihydroquinoline-3,4'-piperidine]-1-yl]ethanone
CID 134790547
8-(1H-indol-3-ylmethyl)-1-methyl-3-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26225594
1'-(1H-indol-3-ylmethyl)spiro[2,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-3-one
CID 134790387
4-[2-(1H-indol-3-yl)ethyl]-1,4-thiazinane 1,1-dioxide
CID 2767993

Frequently Asked Questions

What is the IUPAC name of 1'-(1H-indol-3-ylmethyl)spiro[2,3-dihydro-5,1λ6,2-benzoxathiazepine-4,4'-piperidine] 1,1-dioxide?
The IUPAC name of 1'-(1H-indol-3-ylmethyl)spiro[2,3-dihydro-5,1λ6,2-benzoxathiazepine-4,4'-piperidine] 1,1-dioxide (CID 171922080) is 1'-(1H-indol-3-ylmethyl)spiro[2,3-dihydro-5,1λ6,2-benzoxathiazepine-4,4'-piperidine] 1,1-dioxide.
What is the SMILES notation for 1'-(1H-indol-3-ylmethyl)spiro[2,3-dihydro-5,1λ6,2-benzoxathiazepine-4,4'-piperidine] 1,1-dioxide?
The canonical SMILES for 1'-(1H-indol-3-ylmethyl)spiro[2,3-dihydro-5,1λ6,2-benzoxathiazepine-4,4'-piperidine] 1,1-dioxide is O=S1(=O)NCC2(CCN(Cc3c[nH]c4ccccc34)CC2)Oc2ccccc21.
What is the InChIKey of 1'-(1H-indol-3-ylmethyl)spiro[2,3-dihydro-5,1λ6,2-benzoxathiazepine-4,4'-piperidine] 1,1-dioxide?
The InChIKey is MTMLGNGVWVRASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c25-28(26)20-8-4-3-7-19(20)27-21(15-23-28)9-11-24(12-10-21)14-16-13-22-18-6-2-1-5-17(16)18/h1-8,13,22-23H,9-12,14-15H2.
What are the key properties of 1'-(1H-indol-3-ylmethyl)spiro[2,3-dihydro-5,1λ6,2-benzoxathiazepine-4,4'-piperidine] 1,1-dioxide?
1'-(1H-indol-3-ylmethyl)spiro[2,3-dihydro-5,1λ6,2-benzoxathiazepine-4,4'-piperidine] 1,1-dioxide has a molecular weight of 397.50 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1H-indol-3-ylmethyl)spiro[2,3-dihydro-5,1λ6,2-benzoxathiazepine-4,4'-piperidine] 1,1-dioxide is sourced from PubChem (CID 171922080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).