3-(2-aminoethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;2-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)acetonitrile;(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)methyl methanesulfonate

C42H46N8O9S — CID 160564790

IUPAC3-(2-aminoethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;2-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)acetonitrile;(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)methyl methanesulfonate
SMILESCOc1ccc2[nH]c3c(c2c1)CC(CC#N)NC3=O.COc1ccc2[nH]c3c(c2c1)CC(CCN)NC3=O.COc1ccc2[nH]c3c(c2c1)CC(COS(C)(=O)=O)NC3=O
InChIInChI=1S/C14H17N3O2.C14H13N3O2.C14H16N2O5S/c2*1-19-9-2-3-12-10(7-9)11-6-8(4-5-15)16-14(18)13(11)17-12;1-20-9-3-4-12-10(6-9)11-5-8(7-21-22(2,18)19)15-14(17)13(11)16-12/h2-3,7-8,17H,4-6,15H2,1H3,(H,16,18);2-3,7-8,17H,4,6H2,1H3,(H,16,18);3-4,6,8,16H,5,7H2,1-2H3,(H,15,17)
InChIKeyQZTVKGQYDYPGEW-UHFFFAOYSA-N
MW838.94 g/mol
LogP3.73
Rot. Bonds9

About 3-(2-aminoethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;2-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)acetonitrile;(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)methyl methanesulfonate

3-(2-aminoethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;2-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)acetonitrile;(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)methyl methanesulfonate (PubChem CID 160564790) has the molecular formula C42H46N8O9S and a molecular weight of 838.94 g/mol. Its IUPAC name is 3-(2-aminoethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;2-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)acetonitrile;(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)methyl methanesulfonate.

Molecular Properties

Compound Name3-(2-aminoethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;2-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)acetonitrile;(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)methyl methanesulfonate
PubChem CID160564790
Molecular FormulaC42H46N8O9S
Molecular Weight838.94 g/mol
Exact Mass838.31
IUPAC Name3-(2-aminoethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;2-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)acetonitrile;(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)methyl methanesulfonate
SMILESCOc1ccc2[nH]c3c(c2c1)CC(CC#N)NC3=O.COc1ccc2[nH]c3c(c2c1)CC(CCN)NC3=O.COc1ccc2[nH]c3c(c2c1)CC(COS(C)(=O)=O)NC3=O
InChIInChI=1S/C14H17N3O2.C14H13N3O2.C14H16N2O5S/c2*1-19-9-2-3-12-10(7-9)11-6-8(4-5-15)16-14(18)13(11)17-12;1-20-9-3-4-12-10(6-9)11-5-8(7-21-22(2,18)19)15-14(17)13(11)16-12/h2-3,7-8,17H,4-6,15H2,1H3,(H,16,18);2-3,7-8,17H,4,6H2,1H3,(H,16,18);3-4,6,8,16H,5,7H2,1-2H3,(H,15,17)
InChIKeyQZTVKGQYDYPGEW-UHFFFAOYSA-N
XLogP3.73
TPSA255.54 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.94
LogP ≤ 53.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-(2-aminoethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;2-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)acetonitrile;(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)methyl methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;2-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)acetonitrile;(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)methyl methanesulfonate?
The IUPAC name of 3-(2-aminoethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;2-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)acetonitrile;(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)methyl methanesulfonate (CID 160564790) is 3-(2-aminoethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;2-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)acetonitrile;(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)methyl methanesulfonate.
What is the SMILES notation for 3-(2-aminoethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;2-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)acetonitrile;(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)methyl methanesulfonate?
The canonical SMILES for 3-(2-aminoethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;2-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)acetonitrile;(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)methyl methanesulfonate is COc1ccc2[nH]c3c(c2c1)CC(CC#N)NC3=O.COc1ccc2[nH]c3c(c2c1)CC(CCN)NC3=O.COc1ccc2[nH]c3c(c2c1)CC(COS(C)(=O)=O)NC3=O.
What is the InChIKey of 3-(2-aminoethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;2-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)acetonitrile;(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)methyl methanesulfonate?
The InChIKey is QZTVKGQYDYPGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2.C14H13N3O2.C14H16N2O5S/c2*1-19-9-2-3-12-10(7-9)11-6-8(4-5-15)16-14(18)13(11)17-12;1-20-9-3-4-12-10(6-9)11-5-8(7-21-22(2,18)19)15-14(17)13(11)16-12/h2-3,7-8,17H,4-6,15H2,1H3,(H,16,18);2-3,7-8,17H,4,6H2,1H3,(H,16,18);3-4,6,8,16H,5,7H2,1-2H3,(H,15,17).
What are the key properties of 3-(2-aminoethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;2-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)acetonitrile;(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)methyl methanesulfonate?
3-(2-aminoethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;2-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)acetonitrile;(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)methyl methanesulfonate has a molecular weight of 838.94 g/mol, XLogP of 3.73, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-6-methoxy-2,3,4,9-tetrahydropyrido[3,4-b]indol-1-one;2-(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)acetonitrile;(6-methoxy-1-oxo-2,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)methyl methanesulfonate is sourced from PubChem (CID 160564790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).