5-[(2R)-2-[2-[2-(cyclopropylmethoxy)-4-prop-2-enylphenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide

C30H39N3O4 — CID 86344540

About 5-[(2R)-2-[2-[2-(cyclopropylmethoxy)-4-prop-2-enylphenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide

5-[(2R)-2-[2-[2-(cyclopropylmethoxy)-4-prop-2-enylphenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide (PubChem CID 86344540) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is 5-[(2R)-2-[2-[2-(cyclopropylmethoxy)-4-prop-2-enylphenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide.

Molecular Properties

• Compound Name: 5-[(2R)-2-[2-[2-(cyclopropylmethoxy)-4-prop-2-enylphenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
• PubChem CID: 86344540
• Molecular Formula: C30H39N3O4
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.29
• IUPAC Name: 5-[(2R)-2-[2-[2-(cyclopropylmethoxy)-4-prop-2-enylphenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide
• SMILES: C=CCc1ccc(OCCN[C@H](C)Cc2cc(C(N)=O)c3c(ccn3CCCO)c2)c(OCC2CC2)c1
• InChI: InChI=1S/C30H39N3O4/c1-3-5-22-8-9-27(28(19-22)37-20-23-6-7-23)36-15-11-32-21(2)16-24-17-25-10-13-33(12-4-14-34)29(25)26(18-24)30(31)35/h3,8-10,13,17-19,21,23,32,34H,1,4-7,11-12,14-16,20H2,2H3,(H2,31,35)/t21-/m1/s1
• InChIKey: QALNYJOQIBQOIK-OAQYLSRUSA-N
• XLogP: 4.24
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-[2-[2-(cyclopropylmethoxy)-4-prop-2-enylphenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide?

The IUPAC name of 5-[(2R)-2-[2-[2-(cyclopropylmethoxy)-4-prop-2-enylphenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide (CID 86344540) is 5-[(2R)-2-[2-[2-(cyclopropylmethoxy)-4-prop-2-enylphenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide.

What is the SMILES notation for 5-[(2R)-2-[2-[2-(cyclopropylmethoxy)-4-prop-2-enylphenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide?

The canonical SMILES for 5-[(2R)-2-[2-[2-(cyclopropylmethoxy)-4-prop-2-enylphenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide is C=CCc1ccc(OCCN[C@H](C)Cc2cc(C(N)=O)c3c(ccn3CCCO)c2)c(OCC2CC2)c1.

What is the InChIKey of 5-[(2R)-2-[2-[2-(cyclopropylmethoxy)-4-prop-2-enylphenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide?

The InChIKey is QALNYJOQIBQOIK-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-3-5-22-8-9-27(28(19-22)37-20-23-6-7-23)36-15-11-32-21(2)16-24-17-25-10-13-33(12-4-14-34)29(25)26(18-24)30(31)35/h3,8-10,13,17-19,21,23,32,34H,1,4-7,11-12,14-16,20H2,2H3,(H2,31,35)/t21-/m1/s1.

What are the key properties of 5-[(2R)-2-[2-[2-(cyclopropylmethoxy)-4-prop-2-enylphenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide?

5-[(2R)-2-[2-[2-(cyclopropylmethoxy)-4-prop-2-enylphenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide has a molecular weight of 505.66 g/mol, XLogP of 4.24, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-2-[2-[2-(cyclopropylmethoxy)-4-prop-2-enylphenoxy]ethylamino]propyl]-1-(3-hydroxypropyl)indole-7-carboxamide is sourced from PubChem (CID 86344540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).