2-[(1-methylpyridin-1-ium-3-carbonyl)amino]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate iodide

C28H27ClIN3O5 — CID 15680019

About 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate iodide

2-[(1-methylpyridin-1-ium-3-carbonyl)amino]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate iodide (PubChem CID 15680019) has the molecular formula C28H27ClIN3O5 and a molecular weight of 647.90 g/mol. Its IUPAC name is 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate iodide.

Molecular Properties

• Compound Name: 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate iodide
• PubChem CID: 15680019
• Molecular Formula: C28H27ClIN3O5
• Molecular Weight: 647.90 g/mol
• Exact Mass: 647.07
• IUPAC Name: 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate iodide
• SMILES: COc1ccc2c(c1)c(CC(=O)OCCNC(=O)c1ccc[n+](C)c1)c(C)n2C(=O)c1ccc(Cl)cc1.[I-]
• InChI: InChI=1S/C28H26ClN3O5.HI/c1-18-23(16-26(33)37-14-12-30-27(34)20-5-4-13-31(2)17-20)24-15-22(36-3)10-11-25(24)32(18)28(35)19-6-8-21(29)9-7-19;/h4-11,13,15,17H,12,14,16H2,1-3H3;1H
• InChIKey: KKSAQFKQYLTROB-UHFFFAOYSA-N
• XLogP: 0.64
• TPSA: 90.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.90
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate iodide?

The IUPAC name of 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate iodide (CID 15680019) is 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate iodide.

What is the SMILES notation for 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate iodide?

The canonical SMILES for 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate iodide is COc1ccc2c(c1)c(CC(=O)OCCNC(=O)c1ccc[n+](C)c1)c(C)n2C(=O)c1ccc(Cl)cc1.[I-].

What is the InChIKey of 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate iodide?

The InChIKey is KKSAQFKQYLTROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O5.HI/c1-18-23(16-26(33)37-14-12-30-27(34)20-5-4-13-31(2)17-20)24-15-22(36-3)10-11-25(24)32(18)28(35)19-6-8-21(29)9-7-19;/h4-11,13,15,17H,12,14,16H2,1-3H3;1H.

What are the key properties of 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate iodide?

2-[(1-methylpyridin-1-ium-3-carbonyl)amino]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate iodide has a molecular weight of 647.90 g/mol, XLogP of 0.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-methylpyridin-1-ium-3-carbonyl)amino]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate iodide is sourced from PubChem (CID 15680019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).