4-fluoro-N-[3-[1-[7-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]heptyl]piperidin-4-yl]-1H-indol-5-yl]benzamide

C47H52F2N6O2 — CID 24882193

IUPAC4-fluoro-N-[3-[1-[7-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]heptyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
SMILESO=C(Nc1ccc2[nH]cc(C3CCN(CCCCCCCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIInChI=1S/C47H52F2N6O2/c48-36-10-6-34(7-11-36)46(56)52-38-14-16-44-40(28-38)42(30-50-44)32-18-24-54(25-19-32)22-4-2-1-3-5-23-55-26-20-33(21-27-55)43-31-51-45-17-15-39(29-41(43)45)53-47(57)35-8-12-37(49)13-9-35/h6-17,28-33,50-51H,1-5,18-27H2,(H,52,56)(H,53,57)
InChIKeyHXPLFONFARJCJA-UHFFFAOYSA-N
MW770.97 g/mol
LogP10.44
Rot. Bonds14

About 4-fluoro-N-[3-[1-[7-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]heptyl]piperidin-4-yl]-1H-indol-5-yl]benzamide

4-fluoro-N-[3-[1-[7-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]heptyl]piperidin-4-yl]-1H-indol-5-yl]benzamide (PubChem CID 24882193) has the molecular formula C47H52F2N6O2 and a molecular weight of 770.97 g/mol. Its IUPAC name is 4-fluoro-N-[3-[1-[7-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]heptyl]piperidin-4-yl]-1H-indol-5-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[1-[7-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]heptyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
PubChem CID24882193
Molecular FormulaC47H52F2N6O2
Molecular Weight770.97 g/mol
Exact Mass770.41
IUPAC Name4-fluoro-N-[3-[1-[7-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]heptyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
SMILESO=C(Nc1ccc2[nH]cc(C3CCN(CCCCCCCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIInChI=1S/C47H52F2N6O2/c48-36-10-6-34(7-11-36)46(56)52-38-14-16-44-40(28-38)42(30-50-44)32-18-24-54(25-19-32)22-4-2-1-3-5-23-55-26-20-33(21-27-55)43-31-51-45-17-15-39(29-41(43)45)53-47(57)35-8-12-37(49)13-9-35/h6-17,28-33,50-51H,1-5,18-27H2,(H,52,56)(H,53,57)
InChIKeyHXPLFONFARJCJA-UHFFFAOYSA-N
XLogP10.44
TPSA96.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.97
LogP ≤ 510.44
H-Bond Donors ≤ 54
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 4-fluoro-N-[3-[1-[7-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]heptyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
The IUPAC name of 4-fluoro-N-[3-[1-[7-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]heptyl]piperidin-4-yl]-1H-indol-5-yl]benzamide (CID 24882193) is 4-fluoro-N-[3-[1-[7-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]heptyl]piperidin-4-yl]-1H-indol-5-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-[1-[7-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]heptyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-[1-[7-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]heptyl]piperidin-4-yl]-1H-indol-5-yl]benzamide is O=C(Nc1ccc2[nH]cc(C3CCN(CCCCCCCN4CCC(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-[7-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]heptyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
The InChIKey is HXPLFONFARJCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52F2N6O2/c48-36-10-6-34(7-11-36)46(56)52-38-14-16-44-40(28-38)42(30-50-44)32-18-24-54(25-19-32)22-4-2-1-3-5-23-55-26-20-33(21-27-55)43-31-51-45-17-15-39(29-41(43)45)53-47(57)35-8-12-37(49)13-9-35/h6-17,28-33,50-51H,1-5,18-27H2,(H,52,56)(H,53,57).
What are the key properties of 4-fluoro-N-[3-[1-[7-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]heptyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
4-fluoro-N-[3-[1-[7-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]heptyl]piperidin-4-yl]-1H-indol-5-yl]benzamide has a molecular weight of 770.97 g/mol, XLogP of 10.44, 14 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-[7-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]heptyl]piperidin-4-yl]-1H-indol-5-yl]benzamide is sourced from PubChem (CID 24882193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).