1-[5-[6-(1-fluoroethyl)-5-(2-methylpent-2-en-3-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C29H41FN4O2 — CID 139398563

About 1-[5-[6-(1-fluoroethyl)-5-(2-methylpent-2-en-3-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[5-[6-(1-fluoroethyl)-5-(2-methylpent-2-en-3-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 139398563) has the molecular formula C29H41FN4O2 and a molecular weight of 496.67 g/mol. Its IUPAC name is 1-[5-[6-(1-fluoroethyl)-5-(2-methylpent-2-en-3-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[6-(1-fluoroethyl)-5-(2-methylpent-2-en-3-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• PubChem CID: 139398563
• Molecular Formula: C29H41FN4O2
• Molecular Weight: 496.67 g/mol
• Exact Mass: 496.32
• IUPAC Name: 1-[5-[6-(1-fluoroethyl)-5-(2-methylpent-2-en-3-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• SMILES: [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(C)=O)C1)N1CCc2cc(C(CC)=C(C)C)c(C(C)F)cc21
• InChI: InChI=1S/C29H41FN4O2/c1-6-23(18(2)3)25-15-21-7-12-34(28(21)16-24(25)19(4)30)29(31)26-17-33(20(5)35)11-8-27(26)32-22-9-13-36-14-10-22/h15-16,19,22,31-32H,6-14,17H2,1-5H3/b31-29+
• InChIKey: AJCNLQQZSQCAFZ-OWWNRXNESA-N
• XLogP: 5.54
• TPSA: 68.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.67
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-(1-fluoroethyl)-5-(2-methylpent-2-en-3-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The IUPAC name of 1-[5-[6-(1-fluoroethyl)-5-(2-methylpent-2-en-3-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 139398563) is 1-[5-[6-(1-fluoroethyl)-5-(2-methylpent-2-en-3-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

What is the SMILES notation for 1-[5-[6-(1-fluoroethyl)-5-(2-methylpent-2-en-3-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The canonical SMILES for 1-[5-[6-(1-fluoroethyl)-5-(2-methylpent-2-en-3-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(C)=O)C1)N1CCc2cc(C(CC)=C(C)C)c(C(C)F)cc21.

What is the InChIKey of 1-[5-[6-(1-fluoroethyl)-5-(2-methylpent-2-en-3-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The InChIKey is AJCNLQQZSQCAFZ-OWWNRXNESA-N. The full InChI is InChI=1S/C29H41FN4O2/c1-6-23(18(2)3)25-15-21-7-12-34(28(21)16-24(25)19(4)30)29(31)26-17-33(20(5)35)11-8-27(26)32-22-9-13-36-14-10-22/h15-16,19,22,31-32H,6-14,17H2,1-5H3/b31-29+.

What are the key properties of 1-[5-[6-(1-fluoroethyl)-5-(2-methylpent-2-en-3-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

1-[5-[6-(1-fluoroethyl)-5-(2-methylpent-2-en-3-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 496.67 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[6-(1-fluoroethyl)-5-(2-methylpent-2-en-3-yl)-2,3-dihydroindole-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 139398563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).