[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C24H30N2O2 — CID 39544557

About [(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone

[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 39544557) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is [(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

• Compound Name: [(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
• PubChem CID: 39544557
• Molecular Formula: C24H30N2O2
• Molecular Weight: 378.52 g/mol
• Exact Mass: 378.23
• IUPAC Name: [(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
• SMILES: COc1ccc2[nH]cc(C3=CCN(C(=O)[C@H]4[C@@H](C=C(C)C)C4(C)C)CC3)c2c1
• InChI: InChI=1S/C24H30N2O2/c1-15(2)12-20-22(24(20,3)4)23(27)26-10-8-16(9-11-26)19-14-25-21-7-6-17(28-5)13-18(19)21/h6-8,12-14,20,22,25H,9-11H2,1-5H3/t20-,22-/m1/s1
• InChIKey: ISMKFASBCXCFLG-IFMALSPDSA-N
• XLogP: 5.03
• TPSA: 45.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.52
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?

The IUPAC name of [(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 39544557) is [(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

What is the SMILES notation for [(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?

The canonical SMILES for [(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone is COc1ccc2[nH]cc(C3=CCN(C(=O)[C@H]4[C@@H](C=C(C)C)C4(C)C)CC3)c2c1.

What is the InChIKey of [(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?

The InChIKey is ISMKFASBCXCFLG-IFMALSPDSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-15(2)12-20-22(24(20,3)4)23(27)26-10-8-16(9-11-26)19-14-25-21-7-6-17(28-5)13-18(19)21/h6-8,12-14,20,22,25H,9-11H2,1-5H3/t20-,22-/m1/s1.

What are the key properties of [(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?

[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 378.52 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 39544557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).