2-[5-chloro-2-cyclopropyl-3-(2,2-dimethylmorpholine-4-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

C₂₇H₃₃ClN₄O₄ — CID 146630483

About 2-[5-chloro-2-cyclopropyl-3-(2,2-dimethylmorpholine-4-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

2-[5-chloro-2-cyclopropyl-3-(2,2-dimethylmorpholine-4-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 146630483) has the molecular formula C₂₇H₃₃ClN₄O₄ and a molecular weight of 513.04 g/mol. Its IUPAC name is 2-[5-chloro-2-cyclopropyl-3-(2,2-dimethylmorpholine-4-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[5-chloro-2-cyclopropyl-3-(2,2-dimethylmorpholine-4-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
• PubChem CID: 146630483
• Molecular Formula: C₂₇H₃₃ClN₄O₄
• Molecular Weight: 513.04 g/mol
• Exact Mass: 512.22
• IUPAC Name: 2-[5-chloro-2-cyclopropyl-3-(2,2-dimethylmorpholine-4-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
• SMILES: C=CC(=O)N1CC(NC(=O)Cn2c(C3CC3)c(C(=O)N3CCOC(C)(C)C3)c3cc(Cl)cc(C)c32)C1
• InChI: InChI=1S/C27H33ClN4O4/c1-5-22(34)31-12-19(13-31)29-21(33)14-32-24-16(2)10-18(28)11-20(24)23(25(32)17-6-7-17)26(35)30-8-9-36-27(3,4)15-30/h5,10-11,17,19H,1,6-9,12-15H2,2-4H3,(H,29,33)
• InChIKey: JBDKOPMYFHDWGW-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.04
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-cyclopropyl-3-(2,2-dimethylmorpholine-4-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?

The IUPAC name of 2-[5-chloro-2-cyclopropyl-3-(2,2-dimethylmorpholine-4-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 146630483) is 2-[5-chloro-2-cyclopropyl-3-(2,2-dimethylmorpholine-4-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

What is the SMILES notation for 2-[5-chloro-2-cyclopropyl-3-(2,2-dimethylmorpholine-4-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?

The canonical SMILES for 2-[5-chloro-2-cyclopropyl-3-(2,2-dimethylmorpholine-4-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is C=CC(=O)N1CC(NC(=O)Cn2c(C3CC3)c(C(=O)N3CCOC(C)(C)C3)c3cc(Cl)cc(C)c32)C1.

What is the InChIKey of 2-[5-chloro-2-cyclopropyl-3-(2,2-dimethylmorpholine-4-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?

The InChIKey is JBDKOPMYFHDWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O4/c1-5-22(34)31-12-19(13-31)29-21(33)14-32-24-16(2)10-18(28)11-20(24)23(25(32)17-6-7-17)26(35)30-8-9-36-27(3,4)15-30/h5,10-11,17,19H,1,6-9,12-15H2,2-4H3,(H,29,33).

What are the key properties of 2-[5-chloro-2-cyclopropyl-3-(2,2-dimethylmorpholine-4-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?

2-[5-chloro-2-cyclopropyl-3-(2,2-dimethylmorpholine-4-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 513.04 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-cyclopropyl-3-(2,2-dimethylmorpholine-4-carbonyl)-7-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 146630483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146630483 — identifiers, structure, computed properties (public domain)

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