ethane;(2R)-2-methyl-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;toluene

C25H36N2O — CID 145102479

About ethane;(2R)-2-methyl-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;toluene

ethane;(2R)-2-methyl-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;toluene (PubChem CID 145102479) has the molecular formula C25H36N2O and a molecular weight of 380.58 g/mol. Its IUPAC name is ethane;(2R)-2-methyl-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;toluene.

Molecular Properties

• Compound Name: ethane;(2R)-2-methyl-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;toluene
• PubChem CID: 145102479
• Molecular Formula: C25H36N2O
• Molecular Weight: 380.58 g/mol
• Exact Mass: 380.28
• IUPAC Name: ethane;(2R)-2-methyl-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;toluene
• SMILES: CC.C[C@@H](CO)CN1Cc2[nH]c3ccccc3c2C[C@H]1C.Cc1ccccc1
• InChI: InChI=1S/C16H22N2O.C7H8.C2H6/c1-11(10-19)8-18-9-16-14(7-12(18)2)13-5-3-4-6-15(13)17-16;1-7-5-3-2-4-6-7;1-2/h3-6,11-12,17,19H,7-10H2,1-2H3;2-6H,1H3;1-2H3/t11-,12-;;/m1../s1
• InChIKey: QAYKLNRWYJJYNL-MBORUXJMSA-N
• XLogP: 5.56
• TPSA: 39.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.58
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;(2R)-2-methyl-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;toluene?

The IUPAC name of ethane;(2R)-2-methyl-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;toluene (CID 145102479) is ethane;(2R)-2-methyl-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;toluene.

What is the SMILES notation for ethane;(2R)-2-methyl-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;toluene?

The canonical SMILES for ethane;(2R)-2-methyl-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;toluene is CC.C[C@@H](CO)CN1Cc2[nH]c3ccccc3c2C[C@H]1C.Cc1ccccc1.

What is the InChIKey of ethane;(2R)-2-methyl-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;toluene?

The InChIKey is QAYKLNRWYJJYNL-MBORUXJMSA-N. The full InChI is InChI=1S/C16H22N2O.C7H8.C2H6/c1-11(10-19)8-18-9-16-14(7-12(18)2)13-5-3-4-6-15(13)17-16;1-7-5-3-2-4-6-7;1-2/h3-6,11-12,17,19H,7-10H2,1-2H3;2-6H,1H3;1-2H3/t11-,12-;;/m1../s1.

What are the key properties of ethane;(2R)-2-methyl-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;toluene?

ethane;(2R)-2-methyl-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;toluene has a molecular weight of 380.58 g/mol, XLogP of 5.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(2R)-2-methyl-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;toluene is sourced from PubChem (CID 145102479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).