3-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl-[3-(dimethylamino)propyl]amino]propanoic acid

C29H32F2N4O3 — CID 59238885

About 3-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl-[3-(dimethylamino)propyl]amino]propanoic acid

3-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl-[3-(dimethylamino)propyl]amino]propanoic acid (PubChem CID 59238885) has the molecular formula C29H32F2N4O3 and a molecular weight of 522.60 g/mol. Its IUPAC name is 3-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl-[3-(dimethylamino)propyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl-[3-(dimethylamino)propyl]amino]propanoic acid
• PubChem CID: 59238885
• Molecular Formula: C29H32F2N4O3
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.24
• IUPAC Name: 3-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl-[3-(dimethylamino)propyl]amino]propanoic acid
• SMILES: CN(C)CCCN(CCCOc1c2[nH]c3ccc(F)cc3c2cc2c1[nH]c1ccc(F)cc12)CCC(=O)O
• InChI: InChI=1S/C29H32F2N4O3/c1-34(2)10-3-11-35(13-9-26(36)37)12-4-14-38-29-27-22(20-15-18(30)5-7-24(20)32-27)17-23-21-16-19(31)6-8-25(21)33-28(23)29/h5-8,15-17,32-33H,3-4,9-14H2,1-2H3,(H,36,37)
• InChIKey: NISPDPUSDWFHEE-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 84.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	5.73
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 3-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl-[3-(dimethylamino)propyl]amino]propanoic acid?

The IUPAC name of 3-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl-[3-(dimethylamino)propyl]amino]propanoic acid (CID 59238885) is 3-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl-[3-(dimethylamino)propyl]amino]propanoic acid.

What is the SMILES notation for 3-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl-[3-(dimethylamino)propyl]amino]propanoic acid?

The canonical SMILES for 3-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl-[3-(dimethylamino)propyl]amino]propanoic acid is CN(C)CCCN(CCCOc1c2[nH]c3ccc(F)cc3c2cc2c1[nH]c1ccc(F)cc12)CCC(=O)O.

What is the InChIKey of 3-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl-[3-(dimethylamino)propyl]amino]propanoic acid?

The InChIKey is NISPDPUSDWFHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N4O3/c1-34(2)10-3-11-35(13-9-26(36)37)12-4-14-38-29-27-22(20-15-18(30)5-7-24(20)32-27)17-23-21-16-19(31)6-8-25(21)33-28(23)29/h5-8,15-17,32-33H,3-4,9-14H2,1-2H3,(H,36,37).

What are the key properties of 3-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl-[3-(dimethylamino)propyl]amino]propanoic acid?

3-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl-[3-(dimethylamino)propyl]amino]propanoic acid has a molecular weight of 522.60 g/mol, XLogP of 5.73, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2,10-difluoro-5,7-dihydroindolo[2,3-b]carbazol-6-yl)oxy]propyl-[3-(dimethylamino)propyl]amino]propanoic acid is sourced from PubChem (CID 59238885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).