6-(2-methoxyethoxy)-N-methyl-5-[[2-[[(2E)-2-[(1-propan-2-ylpiperidin-4-yl)methyliminomethyl]penta-2,4-dienoyl]amino]-4-pyridinyl]oxy]indole-1-carboxamide

C33H42N6O5 — CID 126762316

About 6-(2-methoxyethoxy)-N-methyl-5-[[2-[[(2E)-2-[(1-propan-2-ylpiperidin-4-yl)methyliminomethyl]penta-2,4-dienoyl]amino]-4-pyridinyl]oxy]indole-1-carboxamide

6-(2-methoxyethoxy)-N-methyl-5-[[2-[[(2E)-2-[(1-propan-2-ylpiperidin-4-yl)methyliminomethyl]penta-2,4-dienoyl]amino]-4-pyridinyl]oxy]indole-1-carboxamide (PubChem CID 126762316) has the molecular formula C33H42N6O5 and a molecular weight of 602.74 g/mol. Its IUPAC name is 6-(2-methoxyethoxy)-N-methyl-5-[[2-[[(2E)-2-[(1-propan-2-ylpiperidin-4-yl)methyliminomethyl]penta-2,4-dienoyl]amino]-4-pyridinyl]oxy]indole-1-carboxamide.

Molecular Properties

• Compound Name: 6-(2-methoxyethoxy)-N-methyl-5-[[2-[[(2E)-2-[(1-propan-2-ylpiperidin-4-yl)methyliminomethyl]penta-2,4-dienoyl]amino]-4-pyridinyl]oxy]indole-1-carboxamide
• PubChem CID: 126762316
• Molecular Formula: C33H42N6O5
• Molecular Weight: 602.74 g/mol
• Exact Mass: 602.32
• IUPAC Name: 6-(2-methoxyethoxy)-N-methyl-5-[[2-[[(2E)-2-[(1-propan-2-ylpiperidin-4-yl)methyliminomethyl]penta-2,4-dienoyl]amino]-4-pyridinyl]oxy]indole-1-carboxamide
• SMILES: C=C/C=C(\C=N\CC1CCN(C(C)C)CC1)C(=O)Nc1cc(Oc2cc3ccn(C(=O)NC)c3cc2OCCOC)ccn1
• InChI: InChI=1S/C33H42N6O5/c1-6-7-26(22-35-21-24-9-13-38(14-10-24)23(2)3)32(40)37-31-19-27(8-12-36-31)44-30-18-25-11-15-39(33(41)34-4)28(25)20-29(30)43-17-16-42-5/h6-8,11-12,15,18-20,22-24H,1,9-10,13-14,16-17,21H2,2-5H3,(H,34,41)(H,36,37,40)/b26-7+,35-22+
• InChIKey: LPKXQQXMHUNWDO-PFKSWHCGSA-N
• XLogP: 5.28
• TPSA: 119.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.74
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyethoxy)-N-methyl-5-[[2-[[(2E)-2-[(1-propan-2-ylpiperidin-4-yl)methyliminomethyl]penta-2,4-dienoyl]amino]-4-pyridinyl]oxy]indole-1-carboxamide?

The IUPAC name of 6-(2-methoxyethoxy)-N-methyl-5-[[2-[[(2E)-2-[(1-propan-2-ylpiperidin-4-yl)methyliminomethyl]penta-2,4-dienoyl]amino]-4-pyridinyl]oxy]indole-1-carboxamide (CID 126762316) is 6-(2-methoxyethoxy)-N-methyl-5-[[2-[[(2E)-2-[(1-propan-2-ylpiperidin-4-yl)methyliminomethyl]penta-2,4-dienoyl]amino]-4-pyridinyl]oxy]indole-1-carboxamide.

What is the SMILES notation for 6-(2-methoxyethoxy)-N-methyl-5-[[2-[[(2E)-2-[(1-propan-2-ylpiperidin-4-yl)methyliminomethyl]penta-2,4-dienoyl]amino]-4-pyridinyl]oxy]indole-1-carboxamide?

The canonical SMILES for 6-(2-methoxyethoxy)-N-methyl-5-[[2-[[(2E)-2-[(1-propan-2-ylpiperidin-4-yl)methyliminomethyl]penta-2,4-dienoyl]amino]-4-pyridinyl]oxy]indole-1-carboxamide is C=C/C=C(\C=N\CC1CCN(C(C)C)CC1)C(=O)Nc1cc(Oc2cc3ccn(C(=O)NC)c3cc2OCCOC)ccn1.

What is the InChIKey of 6-(2-methoxyethoxy)-N-methyl-5-[[2-[[(2E)-2-[(1-propan-2-ylpiperidin-4-yl)methyliminomethyl]penta-2,4-dienoyl]amino]-4-pyridinyl]oxy]indole-1-carboxamide?

The InChIKey is LPKXQQXMHUNWDO-PFKSWHCGSA-N. The full InChI is InChI=1S/C33H42N6O5/c1-6-7-26(22-35-21-24-9-13-38(14-10-24)23(2)3)32(40)37-31-19-27(8-12-36-31)44-30-18-25-11-15-39(33(41)34-4)28(25)20-29(30)43-17-16-42-5/h6-8,11-12,15,18-20,22-24H,1,9-10,13-14,16-17,21H2,2-5H3,(H,34,41)(H,36,37,40)/b26-7+,35-22+.

What are the key properties of 6-(2-methoxyethoxy)-N-methyl-5-[[2-[[(2E)-2-[(1-propan-2-ylpiperidin-4-yl)methyliminomethyl]penta-2,4-dienoyl]amino]-4-pyridinyl]oxy]indole-1-carboxamide?

6-(2-methoxyethoxy)-N-methyl-5-[[2-[[(2E)-2-[(1-propan-2-ylpiperidin-4-yl)methyliminomethyl]penta-2,4-dienoyl]amino]-4-pyridinyl]oxy]indole-1-carboxamide has a molecular weight of 602.74 g/mol, XLogP of 5.28, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-methoxyethoxy)-N-methyl-5-[[2-[[(2E)-2-[(1-propan-2-ylpiperidin-4-yl)methyliminomethyl]penta-2,4-dienoyl]amino]-4-pyridinyl]oxy]indole-1-carboxamide is sourced from PubChem (CID 126762316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).