2-(1,3-benzodioxol-5-ylsulfonyl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole

C19H18N2O4S — CID 113089153

IUPAC2-(1,3-benzodioxol-5-ylsulfonyl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCn1c2c(c3ccccc31)CN(S(=O)(=O)c1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C19H18N2O4S/c1-20-16-5-3-2-4-14(16)15-11-21(9-8-17(15)20)26(22,23)13-6-7-18-19(10-13)25-12-24-18/h2-7,10H,8-9,11-12H2,1H3
InChIKeyVHQCYKDNIKKLJM-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.65
Rot. Bonds2

About 2-(1,3-benzodioxol-5-ylsulfonyl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole

2-(1,3-benzodioxol-5-ylsulfonyl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 113089153) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylsulfonyl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylsulfonyl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID113089153
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name2-(1,3-benzodioxol-5-ylsulfonyl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESCn1c2c(c3ccccc31)CN(S(=O)(=O)c1ccc3c(c1)OCO3)CC2
InChIInChI=1S/C19H18N2O4S/c1-20-16-5-3-2-4-14(16)15-11-21(9-8-17(15)20)26(22,23)13-6-7-18-19(10-13)25-12-24-18/h2-7,10H,8-9,11-12H2,1H3
InChIKeyVHQCYKDNIKKLJM-UHFFFAOYSA-N
XLogP2.65
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(1,3-benzodioxol-5-ylsulfonyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 110601698
5-(1,3-benzodioxol-5-ylsulfonyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine
CID 110872696
2-(4-methoxy-3-methylphenyl)sulfonyl-9-methyl-3,4-dihydro-1H-pyrido[3,4-b]indole
CID 113090014
2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 674261
2-(1,3-benzodioxol-5-ylsulfonyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole
CID 110646978
2-(1,3-benzodioxol-5-ylsulfonyl)-8-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 113089454
1-(1,3-benzodioxol-5-ylsulfonyl)-4-phenylpiperazine
CID 3153760
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(3-methylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 53066718
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(4-propylphenyl)sulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 53066697
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(2-chlorophenyl)piperazine
CID 113076649
1-(1,3-benzodioxol-5-ylsulfonyl)-4-(1-phenylethyl)piperazine
CID 113074042
4-(1,3-benzodioxol-5-ylsulfonyl)-2-methyl-1-phenylpiperazine
CID 110658063

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylsulfonyl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2-(1,3-benzodioxol-5-ylsulfonyl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 113089153) is 2-(1,3-benzodioxol-5-ylsulfonyl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylsulfonyl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylsulfonyl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole is Cn1c2c(c3ccccc31)CN(S(=O)(=O)c1ccc3c(c1)OCO3)CC2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylsulfonyl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is VHQCYKDNIKKLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-20-16-5-3-2-4-14(16)15-11-21(9-8-17(15)20)26(22,23)13-6-7-18-19(10-13)25-12-24-18/h2-7,10H,8-9,11-12H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-ylsulfonyl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole?
2-(1,3-benzodioxol-5-ylsulfonyl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 370.43 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylsulfonyl)-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 113089153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).