[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-methylindol-5-yl)methanone

C30H37BrN4O2 — CID 11157318

About [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-methylindol-5-yl)methanone

[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-methylindol-5-yl)methanone (PubChem CID 11157318) has the molecular formula C30H37BrN4O2 and a molecular weight of 565.56 g/mol. Its IUPAC name is [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-methylindol-5-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-methylindol-5-yl)methanone
• PubChem CID: 11157318
• Molecular Formula: C30H37BrN4O2
• Molecular Weight: 565.56 g/mol
• Exact Mass: 564.21
• IUPAC Name: [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-methylindol-5-yl)methanone
• SMILES: CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3ccc4c(ccn4C)c3)CC2)CC1
• InChI: InChI=1S/C30H37BrN4O2/c1-4-37-32-28(22-5-8-26(31)9-6-22)23-12-17-35(18-13-23)30(2)14-19-34(20-15-30)29(36)25-7-10-27-24(21-25)11-16-33(27)3/h5-11,16,21,23H,4,12-15,17-20H2,1-3H3/b32-28+
• InChIKey: HUEPFACVFOTJFY-VEWQFJOQSA-N
• XLogP: 6.09
• TPSA: 50.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.56
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-methylindol-5-yl)methanone?

The IUPAC name of [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-methylindol-5-yl)methanone (CID 11157318) is [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-methylindol-5-yl)methanone.

What is the SMILES notation for [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-methylindol-5-yl)methanone?

The canonical SMILES for [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-methylindol-5-yl)methanone is CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3ccc4c(ccn4C)c3)CC2)CC1.

What is the InChIKey of [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-methylindol-5-yl)methanone?

The InChIKey is HUEPFACVFOTJFY-VEWQFJOQSA-N. The full InChI is InChI=1S/C30H37BrN4O2/c1-4-37-32-28(22-5-8-26(31)9-6-22)23-12-17-35(18-13-23)30(2)14-19-34(20-15-30)29(36)25-7-10-27-24(21-25)11-16-33(27)3/h5-11,16,21,23H,4,12-15,17-20H2,1-3H3/b32-28+.

What are the key properties of [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-methylindol-5-yl)methanone?

[4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-methylindol-5-yl)methanone has a molecular weight of 565.56 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(Z)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-methylindol-5-yl)methanone is sourced from PubChem (CID 11157318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).