5-[2-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide

C27H36ClN3O4 — CID 123289340

About 5-[2-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide

5-[2-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide (PubChem CID 123289340) has the molecular formula C27H36ClN3O4 and a molecular weight of 502.06 g/mol. Its IUPAC name is 5-[2-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
• PubChem CID: 123289340
• Molecular Formula: C27H36ClN3O4
• Molecular Weight: 502.06 g/mol
• Exact Mass: 501.24
• IUPAC Name: 5-[2-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
• SMILES: CC(Cc1cc(C(N)=O)c2c(ccn2CCCO)c1)NCCOc1ccc(Cl)cc1OC(C)(C)C
• InChI: InChI=1S/C27H36ClN3O4/c1-18(30-9-13-34-23-7-6-21(28)17-24(23)35-27(2,3)4)14-19-15-20-8-11-31(10-5-12-32)25(20)22(16-19)26(29)33/h6-8,11,15-18,30,32H,5,9-10,12-14H2,1-4H3,(H2,29,33)
• InChIKey: MAYAVLVHTJELCC-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.06
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide?

The IUPAC name of 5-[2-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide (CID 123289340) is 5-[2-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide.

What is the SMILES notation for 5-[2-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide?

The canonical SMILES for 5-[2-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide is CC(Cc1cc(C(N)=O)c2c(ccn2CCCO)c1)NCCOc1ccc(Cl)cc1OC(C)(C)C.

What is the InChIKey of 5-[2-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide?

The InChIKey is MAYAVLVHTJELCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O4/c1-18(30-9-13-34-23-7-6-21(28)17-24(23)35-27(2,3)4)14-19-15-20-8-11-31(10-5-12-32)25(20)22(16-19)26(29)33/h6-8,11,15-18,30,32H,5,9-10,12-14H2,1-4H3,(H2,29,33).

What are the key properties of 5-[2-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide?

5-[2-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide has a molecular weight of 502.06 g/mol, XLogP of 4.55, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide is sourced from PubChem (CID 123289340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).