[4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-6-yl)methanone

C31H39BrN4O2 — CID 91034014

About [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-6-yl)methanone

[4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-6-yl)methanone (PubChem CID 91034014) has the molecular formula C31H39BrN4O2 and a molecular weight of 579.58 g/mol. Its IUPAC name is [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-6-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-6-yl)methanone
• PubChem CID: 91034014
• Molecular Formula: C31H39BrN4O2
• Molecular Weight: 579.58 g/mol
• Exact Mass: 578.23
• IUPAC Name: [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-6-yl)methanone
• SMILES: CCONC(=C1CCN(C2(C)CCN(C(=O)c3ccc4ccn(CC)c4c3)CC2)CC1)c1ccc(Br)cc1
• InChI: InChI=1S/C31H39BrN4O2/c1-4-34-17-12-23-6-7-26(22-28(23)34)30(37)35-20-15-31(3,16-21-35)36-18-13-25(14-19-36)29(33-38-5-2)24-8-10-27(32)11-9-24/h6-12,17,22,33H,4-5,13-16,18-21H2,1-3H3
• InChIKey: KHVULXPZXUDRJS-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 49.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.58
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-6-yl)methanone?

The IUPAC name of [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-6-yl)methanone (CID 91034014) is [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-6-yl)methanone.

What is the SMILES notation for [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-6-yl)methanone?

The canonical SMILES for [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-6-yl)methanone is CCONC(=C1CCN(C2(C)CCN(C(=O)c3ccc4ccn(CC)c4c3)CC2)CC1)c1ccc(Br)cc1.

What is the InChIKey of [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-6-yl)methanone?

The InChIKey is KHVULXPZXUDRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39BrN4O2/c1-4-34-17-12-23-6-7-26(22-28(23)34)30(37)35-20-15-31(3,16-21-35)36-18-13-25(14-19-36)29(33-38-5-2)24-8-10-27(32)11-9-24/h6-12,17,22,33H,4-5,13-16,18-21H2,1-3H3.

What are the key properties of [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-6-yl)methanone?

[4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-6-yl)methanone has a molecular weight of 579.58 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(4-bromophenyl)-(ethoxyamino)methylidene]piperidin-1-yl]-4-methylpiperidin-1-yl]-(1-ethylindol-6-yl)methanone is sourced from PubChem (CID 91034014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).