N-[6-(5-fluoro-2-methyl-1H-indol-3-yl)spiro[3.3]heptan-2-yl]quinoline-2-carboxamide

C26H24FN3O — CID 145030243

IUPACN-[6-(5-fluoro-2-methyl-1H-indol-3-yl)spiro[3.3]heptan-2-yl]quinoline-2-carboxamide
SMILESCc1[nH]c2ccc(F)cc2c1C1CC2(CC(NC(=O)c3ccc4ccccc4n3)C2)C1
InChIInChI=1S/C26H24FN3O/c1-15-24(20-10-18(27)7-9-22(20)28-15)17-11-26(12-17)13-19(14-26)29-25(31)23-8-6-16-4-2-3-5-21(16)30-23/h2-10,17,19,28H,11-14H2,1H3,(H,29,31)
InChIKeyNHIDWLVYLCDAFM-UHFFFAOYSA-N
MW413.50 g/mol
LogP5.62
Rot. Bonds3

About N-[6-(5-fluoro-2-methyl-1H-indol-3-yl)spiro[3.3]heptan-2-yl]quinoline-2-carboxamide

N-[6-(5-fluoro-2-methyl-1H-indol-3-yl)spiro[3.3]heptan-2-yl]quinoline-2-carboxamide (PubChem CID 145030243) has the molecular formula C26H24FN3O and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[6-(5-fluoro-2-methyl-1H-indol-3-yl)spiro[3.3]heptan-2-yl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[6-(5-fluoro-2-methyl-1H-indol-3-yl)spiro[3.3]heptan-2-yl]quinoline-2-carboxamide
PubChem CID145030243
Molecular FormulaC26H24FN3O
Molecular Weight413.50 g/mol
Exact Mass413.19
IUPAC NameN-[6-(5-fluoro-2-methyl-1H-indol-3-yl)spiro[3.3]heptan-2-yl]quinoline-2-carboxamide
SMILESCc1[nH]c2ccc(F)cc2c1C1CC2(CC(NC(=O)c3ccc4ccccc4n3)C2)C1
InChIInChI=1S/C26H24FN3O/c1-15-24(20-10-18(27)7-9-22(20)28-15)17-11-26(12-17)13-19(14-26)29-25(31)23-8-6-16-4-2-3-5-21(16)30-23/h2-10,17,19,28H,11-14H2,1H3,(H,29,31)
InChIKeyNHIDWLVYLCDAFM-UHFFFAOYSA-N
XLogP5.62
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.50
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(5-fluoro-2-methyl-1H-indol-3-yl)spiro[3.3]heptan-2-yl]quinoline-2-carboxamide?
The IUPAC name of N-[6-(5-fluoro-2-methyl-1H-indol-3-yl)spiro[3.3]heptan-2-yl]quinoline-2-carboxamide (CID 145030243) is N-[6-(5-fluoro-2-methyl-1H-indol-3-yl)spiro[3.3]heptan-2-yl]quinoline-2-carboxamide.
What is the SMILES notation for N-[6-(5-fluoro-2-methyl-1H-indol-3-yl)spiro[3.3]heptan-2-yl]quinoline-2-carboxamide?
The canonical SMILES for N-[6-(5-fluoro-2-methyl-1H-indol-3-yl)spiro[3.3]heptan-2-yl]quinoline-2-carboxamide is Cc1[nH]c2ccc(F)cc2c1C1CC2(CC(NC(=O)c3ccc4ccccc4n3)C2)C1.
What is the InChIKey of N-[6-(5-fluoro-2-methyl-1H-indol-3-yl)spiro[3.3]heptan-2-yl]quinoline-2-carboxamide?
The InChIKey is NHIDWLVYLCDAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O/c1-15-24(20-10-18(27)7-9-22(20)28-15)17-11-26(12-17)13-19(14-26)29-25(31)23-8-6-16-4-2-3-5-21(16)30-23/h2-10,17,19,28H,11-14H2,1H3,(H,29,31).
What are the key properties of N-[6-(5-fluoro-2-methyl-1H-indol-3-yl)spiro[3.3]heptan-2-yl]quinoline-2-carboxamide?
N-[6-(5-fluoro-2-methyl-1H-indol-3-yl)spiro[3.3]heptan-2-yl]quinoline-2-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 5.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(5-fluoro-2-methyl-1H-indol-3-yl)spiro[3.3]heptan-2-yl]quinoline-2-carboxamide is sourced from PubChem (CID 145030243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).