2-(1,3-benzodioxol-5-ylsulfonyl)-8-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole

C21H22N2O4S — CID 113089454

IUPAC2-(1,3-benzodioxol-5-ylsulfonyl)-8-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCC(C)c1ccc2[nH]c3c(c2c1)CN(S(=O)(=O)c1ccc2c(c1)OCO2)CC3
InChIInChI=1S/C21H22N2O4S/c1-13(2)14-3-5-18-16(9-14)17-11-23(8-7-19(17)22-18)28(24,25)15-4-6-20-21(10-15)27-12-26-20/h3-6,9-10,13,22H,7-8,11-12H2,1-2H3
InChIKeyUTWVMXBGVKVTLU-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.77
Rot. Bonds3

About 2-(1,3-benzodioxol-5-ylsulfonyl)-8-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole

2-(1,3-benzodioxol-5-ylsulfonyl)-8-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 113089454) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylsulfonyl)-8-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylsulfonyl)-8-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID113089454
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name2-(1,3-benzodioxol-5-ylsulfonyl)-8-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCC(C)c1ccc2[nH]c3c(c2c1)CN(S(=O)(=O)c1ccc2c(c1)OCO2)CC3
InChIInChI=1S/C21H22N2O4S/c1-13(2)14-3-5-18-16(9-14)17-11-23(8-7-19(17)22-18)28(24,25)15-4-6-20-21(10-15)27-12-26-20/h3-6,9-10,13,22H,7-8,11-12H2,1-2H3
InChIKeyUTWVMXBGVKVTLU-UHFFFAOYSA-N
XLogP3.77
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 35407929
2-naphthalen-2-ylsulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 16582503
8-tert-butyl-2-(4-fluorophenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089519
6-(1,3-benzodioxol-5-ylsulfonyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 110601698
2-(1,3-benzodioxol-5-ylsulfonyl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 113089153
7-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089606
5-[(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)sulfonyl]-1,3-dihydroindol-2-one
CID 113089377
5-(1,3-benzodioxol-5-ylsulfonyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 110872696
cyclopropyl-(8-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 113089389
3-[1-(1,3-benzodioxol-5-ylsulfonyl)piperidin-4-yl]-2-methyl-1H-indole
CID 113087351
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(1-phenylethyl)piperazine
CID 113074042
1-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one
CID 110817736

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylsulfonyl)-8-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 2-(1,3-benzodioxol-5-ylsulfonyl)-8-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 113089454) is 2-(1,3-benzodioxol-5-ylsulfonyl)-8-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylsulfonyl)-8-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylsulfonyl)-8-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole is CC(C)c1ccc2[nH]c3c(c2c1)CN(S(=O)(=O)c1ccc2c(c1)OCO2)CC3.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylsulfonyl)-8-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is UTWVMXBGVKVTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-13(2)14-3-5-18-16(9-14)17-11-23(8-7-19(17)22-18)28(24,25)15-4-6-20-21(10-15)27-12-26-20/h3-6,9-10,13,22H,7-8,11-12H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylsulfonyl)-8-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole?
2-(1,3-benzodioxol-5-ylsulfonyl)-8-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 398.48 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylsulfonyl)-8-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 113089454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).