N'-[(1Z)-3-(5-fluoro-2,3-dihydroindole-1-carbonyl)-1-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]buta-1,3-dienyl]methanimidamide

C28H28FN5O2 — CID 173477372

IUPACN'-[(1Z)-3-(5-fluoro-2,3-dihydroindole-1-carbonyl)-1-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]buta-1,3-dienyl]methanimidamide
SMILESC=C(/C=C(\N=CN)N1CCC(c2cc3ccccc3[nH]c2=O)CC1)C(=O)N1CCc2cc(F)ccc21
InChIInChI=1S/C28H28FN5O2/c1-18(28(36)34-13-10-21-15-22(29)6-7-25(21)34)14-26(31-17-30)33-11-8-19(9-12-33)23-16-20-4-2-3-5-24(20)32-27(23)35/h2-7,14-17,19H,1,8-13H2,(H2,30,31)(H,32,35)/b26-14+
InChIKeyBNRNDUHQJXOAAH-VULFUBBASA-N
MW485.56 g/mol
LogP3.82
Rot. Bonds5

About N'-[(1Z)-3-(5-fluoro-2,3-dihydroindole-1-carbonyl)-1-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]buta-1,3-dienyl]methanimidamide

N'-[(1Z)-3-(5-fluoro-2,3-dihydroindole-1-carbonyl)-1-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]buta-1,3-dienyl]methanimidamide (PubChem CID 173477372) has the molecular formula C28H28FN5O2 and a molecular weight of 485.56 g/mol. Its IUPAC name is N'-[(1Z)-3-(5-fluoro-2,3-dihydroindole-1-carbonyl)-1-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]buta-1,3-dienyl]methanimidamide.

Molecular Properties

Compound NameN'-[(1Z)-3-(5-fluoro-2,3-dihydroindole-1-carbonyl)-1-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]buta-1,3-dienyl]methanimidamide
PubChem CID173477372
Molecular FormulaC28H28FN5O2
Molecular Weight485.56 g/mol
Exact Mass485.22
IUPAC NameN'-[(1Z)-3-(5-fluoro-2,3-dihydroindole-1-carbonyl)-1-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]buta-1,3-dienyl]methanimidamide
SMILESC=C(/C=C(\N=CN)N1CCC(c2cc3ccccc3[nH]c2=O)CC1)C(=O)N1CCc2cc(F)ccc21
InChIInChI=1S/C28H28FN5O2/c1-18(28(36)34-13-10-21-15-22(29)6-7-25(21)34)14-26(31-17-30)33-11-8-19(9-12-33)23-16-20-4-2-3-5-24(20)32-27(23)35/h2-7,14-17,19H,1,8-13H2,(H2,30,31)(H,32,35)/b26-14+
InChIKeyBNRNDUHQJXOAAH-VULFUBBASA-N
XLogP3.82
TPSA94.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(1Z)-3-(5-fluoro-2,3-dihydroindole-1-carbonyl)-1-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]buta-1,3-dienyl]methanimidamide?
The IUPAC name of N'-[(1Z)-3-(5-fluoro-2,3-dihydroindole-1-carbonyl)-1-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]buta-1,3-dienyl]methanimidamide (CID 173477372) is N'-[(1Z)-3-(5-fluoro-2,3-dihydroindole-1-carbonyl)-1-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]buta-1,3-dienyl]methanimidamide.
What is the SMILES notation for N'-[(1Z)-3-(5-fluoro-2,3-dihydroindole-1-carbonyl)-1-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]buta-1,3-dienyl]methanimidamide?
The canonical SMILES for N'-[(1Z)-3-(5-fluoro-2,3-dihydroindole-1-carbonyl)-1-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]buta-1,3-dienyl]methanimidamide is C=C(/C=C(\N=CN)N1CCC(c2cc3ccccc3[nH]c2=O)CC1)C(=O)N1CCc2cc(F)ccc21.
What is the InChIKey of N'-[(1Z)-3-(5-fluoro-2,3-dihydroindole-1-carbonyl)-1-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]buta-1,3-dienyl]methanimidamide?
The InChIKey is BNRNDUHQJXOAAH-VULFUBBASA-N. The full InChI is InChI=1S/C28H28FN5O2/c1-18(28(36)34-13-10-21-15-22(29)6-7-25(21)34)14-26(31-17-30)33-11-8-19(9-12-33)23-16-20-4-2-3-5-24(20)32-27(23)35/h2-7,14-17,19H,1,8-13H2,(H2,30,31)(H,32,35)/b26-14+.
What are the key properties of N'-[(1Z)-3-(5-fluoro-2,3-dihydroindole-1-carbonyl)-1-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]buta-1,3-dienyl]methanimidamide?
N'-[(1Z)-3-(5-fluoro-2,3-dihydroindole-1-carbonyl)-1-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]buta-1,3-dienyl]methanimidamide has a molecular weight of 485.56 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1Z)-3-(5-fluoro-2,3-dihydroindole-1-carbonyl)-1-[4-(2-oxo-1H-quinolin-3-yl)piperidin-1-yl]buta-1,3-dienyl]methanimidamide is sourced from PubChem (CID 173477372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).