methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

C21H20N2O6S — CID 35407929

IUPACmethyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(S(=O)(=O)c1ccc2c(c1)OCCO2)CC3
InChIInChI=1S/C21H20N2O6S/c1-27-21(24)13-2-4-17-15(10-13)16-12-23(7-6-18(16)22-17)30(25,26)14-3-5-19-20(11-14)29-9-8-28-19/h2-5,10-11,22H,6-9,12H2,1H3
InChIKeyQAHRVPKFFKYTMT-UHFFFAOYSA-N
MW428.47 g/mol
LogP2.47
Rot. Bonds3

About methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate

methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (PubChem CID 35407929) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
PubChem CID35407929
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC Namemethyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
SMILESCOC(=O)c1ccc2[nH]c3c(c2c1)CN(S(=O)(=O)c1ccc2c(c1)OCCO2)CC3
InChIInChI=1S/C21H20N2O6S/c1-27-21(24)13-2-4-17-15(10-13)16-12-23(7-6-18(16)22-17)30(25,26)14-3-5-19-20(11-14)29-9-8-28-19/h2-5,10-11,22H,6-9,12H2,1H3
InChIKeyQAHRVPKFFKYTMT-UHFFFAOYSA-N
XLogP2.47
TPSA97.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-ylsulfonyl)-8-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089454
methyl 2-(3-piperidin-1-ylsulfonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757287
methyl 2-(4-methoxycarbonylbenzoyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32756389
methyl 2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757120
methyl 2-[5-(2-methoxyethylsulfamoyl)-2-methylbenzoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 30857791
methyl 4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 122437674
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 71753425
8-tert-butyl-2-(4-fluorophenyl)sulfonyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089519
methyl 2-[3-[(3,4-difluorophenyl)sulfonylamino]propanoyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32758663
methyl 2-(thiophene-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757347
methyl 2-(2,3-dihydro-1H-indene-5-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 32757669
methyl 2-[(1R)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate
CID 95312080

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The IUPAC name of methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate (CID 35407929) is methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate.
What is the SMILES notation for methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The canonical SMILES for methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is COC(=O)c1ccc2[nH]c3c(c2c1)CN(S(=O)(=O)c1ccc2c(c1)OCCO2)CC3.
What is the InChIKey of methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
The InChIKey is QAHRVPKFFKYTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-27-21(24)13-2-4-17-15(10-13)16-12-23(7-6-18(16)22-17)30(25,26)14-3-5-19-20(11-14)29-9-8-28-19/h2-5,10-11,22H,6-9,12H2,1H3.
What are the key properties of methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate?
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate has a molecular weight of 428.47 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-8-carboxylate is sourced from PubChem (CID 35407929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).