methyl (3R)-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C17H22N2O2 — CID 57390276

IUPACmethyl (3R)-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1CC(C)C
InChIInChI=1S/C17H22N2O2/c1-11(2)9-19-10-15-13(8-16(19)17(20)21-3)12-6-4-5-7-14(12)18-15/h4-7,11,16,18H,8-10H2,1-3H3/t16-/m1/s1
InChIKeyKUVDQWPXJRGPSZ-MRXNPFEDSA-N
MW286.38 g/mol
LogP2.72
Rot. Bonds3

About methyl (3R)-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl (3R)-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 57390276) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is methyl (3R)-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID57390276
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Namemethyl (3R)-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1CC(C)C
InChIInChI=1S/C17H22N2O2/c1-11(2)9-19-10-15-13(8-16(19)17(20)21-3)12-6-4-5-7-14(12)18-15/h4-7,11,16,18H,8-10H2,1-3H3/t16-/m1/s1
InChIKeyKUVDQWPXJRGPSZ-MRXNPFEDSA-N
XLogP2.72
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (3R)-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 57390276) is methyl (3R)-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (3R)-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (3R)-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1CC(C)C.
What is the InChIKey of methyl (3R)-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is KUVDQWPXJRGPSZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-11(2)9-19-10-15-13(8-16(19)17(20)21-3)12-6-4-5-7-14(12)18-15/h4-7,11,16,18H,8-10H2,1-3H3/t16-/m1/s1.
What are the key properties of methyl (3R)-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl (3R)-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 286.38 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 57390276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).