4-fluoro-N-[3-[1-[(E)-4-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]but-2-enyl]piperidin-4-yl]-1H-indol-5-yl]benzamide

C44H44F2N6O2 — CID 24881550

IUPAC4-fluoro-N-[3-[1-[(E)-4-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]but-2-enyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
SMILESO=C(Nc1ccc2[nH]cc(C3CCN(C/C=C/CN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIInChI=1S/C44H44F2N6O2/c45-33-7-3-31(4-8-33)43(53)49-35-11-13-41-37(25-35)39(27-47-41)29-15-21-51(22-16-29)19-1-2-20-52-23-17-30(18-24-52)40-28-48-42-14-12-36(26-38(40)42)50-44(54)32-5-9-34(46)10-6-32/h1-14,25-30,47-48H,15-24H2,(H,49,53)(H,50,54)/b2-1+
InChIKeyBGZWMDBRYUGTKF-OWOJBTEDSA-N
MW726.87 g/mol
LogP9.05
Rot. Bonds10

About 4-fluoro-N-[3-[1-[(E)-4-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]but-2-enyl]piperidin-4-yl]-1H-indol-5-yl]benzamide

4-fluoro-N-[3-[1-[(E)-4-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]but-2-enyl]piperidin-4-yl]-1H-indol-5-yl]benzamide (PubChem CID 24881550) has the molecular formula C44H44F2N6O2 and a molecular weight of 726.87 g/mol. Its IUPAC name is 4-fluoro-N-[3-[1-[(E)-4-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]but-2-enyl]piperidin-4-yl]-1H-indol-5-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[1-[(E)-4-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]but-2-enyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
PubChem CID24881550
Molecular FormulaC44H44F2N6O2
Molecular Weight726.87 g/mol
Exact Mass726.35
IUPAC Name4-fluoro-N-[3-[1-[(E)-4-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]but-2-enyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
SMILESO=C(Nc1ccc2[nH]cc(C3CCN(C/C=C/CN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIInChI=1S/C44H44F2N6O2/c45-33-7-3-31(4-8-33)43(53)49-35-11-13-41-37(25-35)39(27-47-41)29-15-21-51(22-16-29)19-1-2-20-52-23-17-30(18-24-52)40-28-48-42-14-12-36(26-38(40)42)50-44(54)32-5-9-34(46)10-6-32/h1-14,25-30,47-48H,15-24H2,(H,49,53)(H,50,54)/b2-1+
InChIKeyBGZWMDBRYUGTKF-OWOJBTEDSA-N
XLogP9.05
TPSA96.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.87
LogP ≤ 59.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[1-[(E)-4-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]but-2-enyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
The IUPAC name of 4-fluoro-N-[3-[1-[(E)-4-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]but-2-enyl]piperidin-4-yl]-1H-indol-5-yl]benzamide (CID 24881550) is 4-fluoro-N-[3-[1-[(E)-4-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]but-2-enyl]piperidin-4-yl]-1H-indol-5-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-[1-[(E)-4-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]but-2-enyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-[1-[(E)-4-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]but-2-enyl]piperidin-4-yl]-1H-indol-5-yl]benzamide is O=C(Nc1ccc2[nH]cc(C3CCN(C/C=C/CN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[3-[1-[(E)-4-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]but-2-enyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
The InChIKey is BGZWMDBRYUGTKF-OWOJBTEDSA-N. The full InChI is InChI=1S/C44H44F2N6O2/c45-33-7-3-31(4-8-33)43(53)49-35-11-13-41-37(25-35)39(27-47-41)29-15-21-51(22-16-29)19-1-2-20-52-23-17-30(18-24-52)40-28-48-42-14-12-36(26-38(40)42)50-44(54)32-5-9-34(46)10-6-32/h1-14,25-30,47-48H,15-24H2,(H,49,53)(H,50,54)/b2-1+.
What are the key properties of 4-fluoro-N-[3-[1-[(E)-4-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]but-2-enyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
4-fluoro-N-[3-[1-[(E)-4-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]but-2-enyl]piperidin-4-yl]-1H-indol-5-yl]benzamide has a molecular weight of 726.87 g/mol, XLogP of 9.05, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[1-[(E)-4-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]but-2-enyl]piperidin-4-yl]-1H-indol-5-yl]benzamide is sourced from PubChem (CID 24881550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).