N-[3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]methanesulfonamide

C22H27N3O4S — CID 18923906

IUPACN-[3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)OC(CNCCCCc1c[nH]c3ccccc13)CO2
InChIInChI=1S/C22H27N3O4S/c1-30(26,27)25-17-9-10-21-22(12-17)29-18(15-28-21)14-23-11-5-4-6-16-13-24-20-8-3-2-7-19(16)20/h2-3,7-10,12-13,18,23-25H,4-6,11,14-15H2,1H3
InChIKeyPFINMFNFGLTKHP-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.29
Rot. Bonds9

About N-[3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]methanesulfonamide

N-[3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]methanesulfonamide (PubChem CID 18923906) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-[3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]methanesulfonamide
PubChem CID18923906
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-[3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)OC(CNCCCCc1c[nH]c3ccccc13)CO2
InChIInChI=1S/C22H27N3O4S/c1-30(26,27)25-17-9-10-21-22(12-17)29-18(15-28-21)14-23-11-5-4-6-16-13-24-20-8-3-2-7-19(16)20/h2-3,7-10,12-13,18,23-25H,4-6,11,14-15H2,1H3
InChIKeyPFINMFNFGLTKHP-UHFFFAOYSA-N
XLogP3.29
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(1H-indol-3-yl)butan-1-amine
CID 18923886
3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol
CID 18923893
3-[[4-(5-methoxy-1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol
CID 18923868
N-(2,3-dihydro-[1,4]dioxino[2,3-e][2,1]benzoxazol-2-ylmethyl)-3-(1H-indol-3-yl)propan-1-amine
CID 22663118
3-[3-[(2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl)methylamino]propyl]-1H-indole-5-carbonitrile
CID 10386377
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(1H-indol-3-yl)ethanamine
CID 62065957
N-[3-(1H-indol-3-yl)propyl]-N-[4-(methylamino)butyl]methanesulfonamide
CID 147377568
N-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]-3-(5-fluoro-1H-indol-3-yl)propan-1-amine
CID 10342024
2-(1H-indol-3-yl)-N-(oxolan-2-ylmethyl)ethanamine
CID 78914442
N-[4-(1H-indol-3-yl)butyl]acetamide
CID 132534601
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine
CID 10680551

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]methanesulfonamide?
The IUPAC name of N-[3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]methanesulfonamide (CID 18923906) is N-[3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]methanesulfonamide?
The canonical SMILES for N-[3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)OC(CNCCCCc1c[nH]c3ccccc13)CO2.
What is the InChIKey of N-[3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]methanesulfonamide?
The InChIKey is PFINMFNFGLTKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-30(26,27)25-17-9-10-21-22(12-17)29-18(15-28-21)14-23-11-5-4-6-16-13-24-20-8-3-2-7-19(16)20/h2-3,7-10,12-13,18,23-25H,4-6,11,14-15H2,1H3.
What are the key properties of N-[3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]methanesulfonamide?
N-[3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]methanesulfonamide has a molecular weight of 429.54 g/mol, XLogP of 3.29, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]methanesulfonamide is sourced from PubChem (CID 18923906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).