2-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)propanamide

C29H31ClN4O4 — CID 146630506

About 2-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)propanamide

2-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)propanamide (PubChem CID 146630506) has the molecular formula C29H31ClN4O4 and a molecular weight of 535.04 g/mol. Its IUPAC name is 2-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)propanamide.

Molecular Properties

• Compound Name: 2-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)propanamide
• PubChem CID: 146630506
• Molecular Formula: C29H31ClN4O4
• Molecular Weight: 535.04 g/mol
• Exact Mass: 534.20
• IUPAC Name: 2-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)propanamide
• SMILES: C=CC(=O)N1CC(NC(=O)C(C)n2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)ccc32)C1
• InChI: InChI=1S/C29H31ClN4O4/c1-5-26(35)33-15-21(16-33)31-28(36)18(3)34-17(2)27(23-13-20(30)9-10-24(23)34)29(37)32-12-11-22-19(14-32)7-6-8-25(22)38-4/h5-10,13,18,21H,1,11-12,14-16H2,2-4H3,(H,31,36)
• InChIKey: FQPWYCGEIVRJFC-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.04
LogP ≤ 5	3.88
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-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)propanamide?

The IUPAC name of 2-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)propanamide (CID 146630506) is 2-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)propanamide.

What is the SMILES notation for 2-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)propanamide?

The canonical SMILES for 2-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)propanamide is C=CC(=O)N1CC(NC(=O)C(C)n2c(C)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)ccc32)C1.

What is the InChIKey of 2-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)propanamide?

The InChIKey is FQPWYCGEIVRJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O4/c1-5-26(35)33-15-21(16-33)31-28(36)18(3)34-17(2)27(23-13-20(30)9-10-24(23)34)29(37)32-12-11-22-19(14-32)7-6-8-25(22)38-4/h5-10,13,18,21H,1,11-12,14-16H2,2-4H3,(H,31,36).

What are the key properties of 2-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)propanamide?

2-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)propanamide has a molecular weight of 535.04 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)propanamide is sourced from PubChem (CID 146630506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).