3-[5-[(Z)-1-(3-ethoxybutan-2-ylideneamino)prop-1-enyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropan-1-ol;methanamine

C33H50N4O3 — CID 176980090

About 3-[5-[(Z)-1-(3-ethoxybutan-2-ylideneamino)prop-1-enyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropan-1-ol;methanamine

3-[5-[(Z)-1-(3-ethoxybutan-2-ylideneamino)prop-1-enyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropan-1-ol;methanamine (PubChem CID 176980090) has the molecular formula C33H50N4O3 and a molecular weight of 550.79 g/mol. Its IUPAC name is 3-[5-[(Z)-1-(3-ethoxybutan-2-ylideneamino)prop-1-enyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropan-1-ol;methanamine.

Molecular Properties

• Compound Name: 3-[5-[(Z)-1-(3-ethoxybutan-2-ylideneamino)prop-1-enyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropan-1-ol;methanamine
• PubChem CID: 176980090
• Molecular Formula: C33H50N4O3
• Molecular Weight: 550.79 g/mol
• Exact Mass: 550.39
• IUPAC Name: 3-[5-[(Z)-1-(3-ethoxybutan-2-ylideneamino)prop-1-enyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropan-1-ol;methanamine
• SMILES: C/C=C(\N=C(/C)C(C)OCC)c1ccc2c(c1)c(CC(C)(C)CO)c(-c1cccnc1C(C)OC)n2CC.CN
• InChI: InChI=1S/C32H45N3O3.CH5N/c1-10-28(34-21(4)22(5)38-12-3)24-15-16-29-26(18-24)27(19-32(7,8)20-36)31(35(29)11-2)25-14-13-17-33-30(25)23(6)37-9;1-2/h10,13-18,22-23,36H,11-12,19-20H2,1-9H3;2H2,1H3/b28-10-,34-21+
• InChIKey: LKYGGHVADAIRMZ-WTDNPJCVSA-N
• XLogP: 6.81
• TPSA: 94.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.79
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-1-(3-ethoxybutan-2-ylideneamino)prop-1-enyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropan-1-ol;methanamine?

The IUPAC name of 3-[5-[(Z)-1-(3-ethoxybutan-2-ylideneamino)prop-1-enyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropan-1-ol;methanamine (CID 176980090) is 3-[5-[(Z)-1-(3-ethoxybutan-2-ylideneamino)prop-1-enyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropan-1-ol;methanamine.

What is the SMILES notation for 3-[5-[(Z)-1-(3-ethoxybutan-2-ylideneamino)prop-1-enyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropan-1-ol;methanamine?

The canonical SMILES for 3-[5-[(Z)-1-(3-ethoxybutan-2-ylideneamino)prop-1-enyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropan-1-ol;methanamine is C/C=C(\N=C(/C)C(C)OCC)c1ccc2c(c1)c(CC(C)(C)CO)c(-c1cccnc1C(C)OC)n2CC.CN.

What is the InChIKey of 3-[5-[(Z)-1-(3-ethoxybutan-2-ylideneamino)prop-1-enyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropan-1-ol;methanamine?

The InChIKey is LKYGGHVADAIRMZ-WTDNPJCVSA-N. The full InChI is InChI=1S/C32H45N3O3.CH5N/c1-10-28(34-21(4)22(5)38-12-3)24-15-16-29-26(18-24)27(19-32(7,8)20-36)31(35(29)11-2)25-14-13-17-33-30(25)23(6)37-9;1-2/h10,13-18,22-23,36H,11-12,19-20H2,1-9H3;2H2,1H3/b28-10-,34-21+;.

What are the key properties of 3-[5-[(Z)-1-(3-ethoxybutan-2-ylideneamino)prop-1-enyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropan-1-ol;methanamine?

3-[5-[(Z)-1-(3-ethoxybutan-2-ylideneamino)prop-1-enyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropan-1-ol;methanamine has a molecular weight of 550.79 g/mol, XLogP of 6.81, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(Z)-1-(3-ethoxybutan-2-ylideneamino)prop-1-enyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropan-1-ol;methanamine is sourced from PubChem (CID 176980090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).