8-fluoro-1,1-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid

C30H34FN3O4 — CID 118241027

IUPAC8-fluoro-1,1-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
SMILESCC1(C)CN(C(=O)c2ccc(OCCCN3CCCCC3)cc2)C=C(C(=O)O)c2[nH]c3cc(F)ccc3c21
InChIInChI=1S/C30H34FN3O4/c1-30(2)19-34(18-24(29(36)37)27-26(30)23-12-9-21(31)17-25(23)32-27)28(35)20-7-10-22(11-8-20)38-16-6-15-33-13-4-3-5-14-33/h7-12,17-18,32H,3-6,13-16,19H2,1-2H3,(H,36,37)
InChIKeyUWBRGCVGVCWTHA-UHFFFAOYSA-N
MW519.62 g/mol
LogP5.42
Rot. Bonds7

About 8-fluoro-1,1-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid

8-fluoro-1,1-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid (PubChem CID 118241027) has the molecular formula C30H34FN3O4 and a molecular weight of 519.62 g/mol. Its IUPAC name is 8-fluoro-1,1-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid.

Molecular Properties

Compound Name8-fluoro-1,1-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
PubChem CID118241027
Molecular FormulaC30H34FN3O4
Molecular Weight519.62 g/mol
Exact Mass519.25
IUPAC Name8-fluoro-1,1-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid
SMILESCC1(C)CN(C(=O)c2ccc(OCCCN3CCCCC3)cc2)C=C(C(=O)O)c2[nH]c3cc(F)ccc3c21
InChIInChI=1S/C30H34FN3O4/c1-30(2)19-34(18-24(29(36)37)27-26(30)23-12-9-21(31)17-25(23)32-27)28(35)20-7-10-22(11-8-20)38-16-6-15-33-13-4-3-5-14-33/h7-12,17-18,32H,3-6,13-16,19H2,1-2H3,(H,36,37)
InChIKeyUWBRGCVGVCWTHA-UHFFFAOYSA-N
XLogP5.42
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.62
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-1,1-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?
The IUPAC name of 8-fluoro-1,1-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid (CID 118241027) is 8-fluoro-1,1-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid.
What is the SMILES notation for 8-fluoro-1,1-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?
The canonical SMILES for 8-fluoro-1,1-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid is CC1(C)CN(C(=O)c2ccc(OCCCN3CCCCC3)cc2)C=C(C(=O)O)c2[nH]c3cc(F)ccc3c21.
What is the InChIKey of 8-fluoro-1,1-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?
The InChIKey is UWBRGCVGVCWTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O4/c1-30(2)19-34(18-24(29(36)37)27-26(30)23-12-9-21(31)17-25(23)32-27)28(35)20-7-10-22(11-8-20)38-16-6-15-33-13-4-3-5-14-33/h7-12,17-18,32H,3-6,13-16,19H2,1-2H3,(H,36,37).
What are the key properties of 8-fluoro-1,1-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid?
8-fluoro-1,1-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid has a molecular weight of 519.62 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-1,1-dimethyl-3-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,6-dihydroazepino[4,5-b]indole-5-carboxylic acid is sourced from PubChem (CID 118241027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).