2-[4-[2-[(2E,4Z)-5-methyl-6-(methyliminomethylimino)hepta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-N-propylacetamide

C31H45N5O — CID 145432088

About 2-[4-[2-[(2E,4Z)-5-methyl-6-(methyliminomethylimino)hepta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-N-propylacetamide

2-[4-[2-[(2E,4Z)-5-methyl-6-(methyliminomethylimino)hepta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-N-propylacetamide (PubChem CID 145432088) has the molecular formula C31H45N5O and a molecular weight of 503.74 g/mol. Its IUPAC name is 2-[4-[2-[(2E,4Z)-5-methyl-6-(methyliminomethylimino)hepta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-N-propylacetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[(2E,4Z)-5-methyl-6-(methyliminomethylimino)hepta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-N-propylacetamide
• PubChem CID: 145432088
• Molecular Formula: C31H45N5O
• Molecular Weight: 503.74 g/mol
• Exact Mass: 503.36
• IUPAC Name: 2-[4-[2-[(2E,4Z)-5-methyl-6-(methyliminomethylimino)hepta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-N-propylacetamide
• SMILES: C/C=C(\C=C(C)/C(C)=N/C=N/C)c1[nH]c2ccc(C3CCN(CC(=O)NCCC)CC3)cc2c1C(C)C
• InChI: InChI=1S/C31H45N5O/c1-8-14-33-29(37)19-36-15-12-25(13-16-36)26-10-11-28-27(18-26)30(21(3)4)31(35-28)24(9-2)17-22(5)23(6)34-20-32-7/h9-11,17-18,20-21,25,35H,8,12-16,19H2,1-7H3,(H,33,37)/b22-17-,24-9+,32-20+,34-23+
• InChIKey: JRDFZTMNYKUZIN-YIXYJGCLSA-N
• XLogP: 6.47
• TPSA: 72.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.74
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2E,4Z)-5-methyl-6-(methyliminomethylimino)hepta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-N-propylacetamide?

The IUPAC name of 2-[4-[2-[(2E,4Z)-5-methyl-6-(methyliminomethylimino)hepta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-N-propylacetamide (CID 145432088) is 2-[4-[2-[(2E,4Z)-5-methyl-6-(methyliminomethylimino)hepta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-N-propylacetamide.

What is the SMILES notation for 2-[4-[2-[(2E,4Z)-5-methyl-6-(methyliminomethylimino)hepta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-N-propylacetamide?

The canonical SMILES for 2-[4-[2-[(2E,4Z)-5-methyl-6-(methyliminomethylimino)hepta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-N-propylacetamide is C/C=C(\C=C(C)/C(C)=N/C=N/C)c1[nH]c2ccc(C3CCN(CC(=O)NCCC)CC3)cc2c1C(C)C.

What is the InChIKey of 2-[4-[2-[(2E,4Z)-5-methyl-6-(methyliminomethylimino)hepta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-N-propylacetamide?

The InChIKey is JRDFZTMNYKUZIN-YIXYJGCLSA-N. The full InChI is InChI=1S/C31H45N5O/c1-8-14-33-29(37)19-36-15-12-25(13-16-36)26-10-11-28-27(18-26)30(21(3)4)31(35-28)24(9-2)17-22(5)23(6)34-20-32-7/h9-11,17-18,20-21,25,35H,8,12-16,19H2,1-7H3,(H,33,37)/b22-17-,24-9+,32-20+,34-23+.

What are the key properties of 2-[4-[2-[(2E,4Z)-5-methyl-6-(methyliminomethylimino)hepta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-N-propylacetamide?

2-[4-[2-[(2E,4Z)-5-methyl-6-(methyliminomethylimino)hepta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-N-propylacetamide has a molecular weight of 503.74 g/mol, XLogP of 6.47, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(2E,4Z)-5-methyl-6-(methyliminomethylimino)hepta-2,4-dien-3-yl]-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-N-propylacetamide is sourced from PubChem (CID 145432088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).