1-amino-7-[[5-(6-fluoro-1H-indol-3-yl)-2-pyridinyl]amino]heptan-2-one

C20H23FN4O — CID 123723251

IUPAC1-amino-7-[[5-(6-fluoro-1H-indol-3-yl)-2-pyridinyl]amino]heptan-2-one
SMILESNCC(=O)CCCCCNc1ccc(-c2c[nH]c3cc(F)ccc23)cn1
InChIInChI=1S/C20H23FN4O/c21-15-6-7-17-18(13-24-19(17)10-15)14-5-8-20(25-12-14)23-9-3-1-2-4-16(26)11-22/h5-8,10,12-13,24H,1-4,9,11,22H2,(H,23,25)
InChIKeyQWWYFROWTRVABD-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.87
Rot. Bonds9

About 1-amino-7-[[5-(6-fluoro-1H-indol-3-yl)-2-pyridinyl]amino]heptan-2-one

1-amino-7-[[5-(6-fluoro-1H-indol-3-yl)-2-pyridinyl]amino]heptan-2-one (PubChem CID 123723251) has the molecular formula C20H23FN4O and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-amino-7-[[5-(6-fluoro-1H-indol-3-yl)-2-pyridinyl]amino]heptan-2-one.

Molecular Properties

Compound Name1-amino-7-[[5-(6-fluoro-1H-indol-3-yl)-2-pyridinyl]amino]heptan-2-one
PubChem CID123723251
Molecular FormulaC20H23FN4O
Molecular Weight354.43 g/mol
Exact Mass354.19
IUPAC Name1-amino-7-[[5-(6-fluoro-1H-indol-3-yl)-2-pyridinyl]amino]heptan-2-one
SMILESNCC(=O)CCCCCNc1ccc(-c2c[nH]c3cc(F)ccc23)cn1
InChIInChI=1S/C20H23FN4O/c21-15-6-7-17-18(13-24-19(17)10-15)14-5-8-20(25-12-14)23-9-3-1-2-4-16(26)11-22/h5-8,10,12-13,24H,1-4,9,11,22H2,(H,23,25)
InChIKeyQWWYFROWTRVABD-UHFFFAOYSA-N
XLogP3.87
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.87
H-Bond Donors ≤ 53
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 1-amino-7-[[5-(6-fluoro-1H-indol-3-yl)-2-pyridinyl]amino]heptan-2-one?
The IUPAC name of 1-amino-7-[[5-(6-fluoro-1H-indol-3-yl)-2-pyridinyl]amino]heptan-2-one (CID 123723251) is 1-amino-7-[[5-(6-fluoro-1H-indol-3-yl)-2-pyridinyl]amino]heptan-2-one.
What is the SMILES notation for 1-amino-7-[[5-(6-fluoro-1H-indol-3-yl)-2-pyridinyl]amino]heptan-2-one?
The canonical SMILES for 1-amino-7-[[5-(6-fluoro-1H-indol-3-yl)-2-pyridinyl]amino]heptan-2-one is NCC(=O)CCCCCNc1ccc(-c2c[nH]c3cc(F)ccc23)cn1.
What is the InChIKey of 1-amino-7-[[5-(6-fluoro-1H-indol-3-yl)-2-pyridinyl]amino]heptan-2-one?
The InChIKey is QWWYFROWTRVABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O/c21-15-6-7-17-18(13-24-19(17)10-15)14-5-8-20(25-12-14)23-9-3-1-2-4-16(26)11-22/h5-8,10,12-13,24H,1-4,9,11,22H2,(H,23,25).
What are the key properties of 1-amino-7-[[5-(6-fluoro-1H-indol-3-yl)-2-pyridinyl]amino]heptan-2-one?
1-amino-7-[[5-(6-fluoro-1H-indol-3-yl)-2-pyridinyl]amino]heptan-2-one has a molecular weight of 354.43 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-7-[[5-(6-fluoro-1H-indol-3-yl)-2-pyridinyl]amino]heptan-2-one is sourced from PubChem (CID 123723251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).