methane;(3S)-3-phenyl-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid

C26H29N3O3 — CID 158690897

About methane;(3S)-3-phenyl-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid

methane;(3S)-3-phenyl-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid (PubChem CID 158690897) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is methane;(3S)-3-phenyl-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: methane;(3S)-3-phenyl-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid
• PubChem CID: 158690897
• Molecular Formula: C26H29N3O3
• Molecular Weight: 431.54 g/mol
• Exact Mass: 431.22
• IUPAC Name: methane;(3S)-3-phenyl-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid
• SMILES: C.O=C(O)C[C@@H](c1ccccc1)c1c[nH]c2cc(OCCCNc3ccccn3)ccc12
• InChI: InChI=1S/C25H25N3O3.CH4/c29-25(30)16-21(18-7-2-1-3-8-18)22-17-28-23-15-19(10-11-20(22)23)31-14-6-13-27-24-9-4-5-12-26-24;/h1-5,7-12,15,17,21,28H,6,13-14,16H2,(H,26,27)(H,29,30);1H4/t21-;/m0./s1
• InChIKey: IGIIEJWRJGMGQE-BOXHHOBZSA-N
• XLogP: 5.69
• TPSA: 87.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.54
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;(3S)-3-phenyl-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid?

The IUPAC name of methane;(3S)-3-phenyl-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid (CID 158690897) is methane;(3S)-3-phenyl-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid.

What is the SMILES notation for methane;(3S)-3-phenyl-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid?

The canonical SMILES for methane;(3S)-3-phenyl-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid is C.O=C(O)C[C@@H](c1ccccc1)c1c[nH]c2cc(OCCCNc3ccccn3)ccc12.

What is the InChIKey of methane;(3S)-3-phenyl-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid?

The InChIKey is IGIIEJWRJGMGQE-BOXHHOBZSA-N. The full InChI is InChI=1S/C25H25N3O3.CH4/c29-25(30)16-21(18-7-2-1-3-8-18)22-17-28-23-15-19(10-11-20(22)23)31-14-6-13-27-24-9-4-5-12-26-24;/h1-5,7-12,15,17,21,28H,6,13-14,16H2,(H,26,27)(H,29,30);1H4/t21-;/m0./s1.

What are the key properties of methane;(3S)-3-phenyl-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid?

methane;(3S)-3-phenyl-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid has a molecular weight of 431.54 g/mol, XLogP of 5.69, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methane;(3S)-3-phenyl-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 158690897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).