4-fluoro-N-[3-[1-[10-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]decyl]piperidin-4-yl]-1H-indol-5-yl]benzamide

C50H58F2N6O2 — CID 24882266

IUPAC4-fluoro-N-[3-[1-[10-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]decyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
SMILESO=C(Nc1ccc2[nH]cc(C3CCN(CCCCCCCCCCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIInChI=1S/C50H58F2N6O2/c51-39-13-9-37(10-14-39)49(59)55-41-17-19-47-43(31-41)45(33-53-47)35-21-27-57(28-22-35)25-7-5-3-1-2-4-6-8-26-58-29-23-36(24-30-58)46-34-54-48-20-18-42(32-44(46)48)56-50(60)38-11-15-40(52)16-12-38/h9-20,31-36,53-54H,1-8,21-30H2,(H,55,59)(H,56,60)
InChIKeyYSVHRLXDIVLSIZ-UHFFFAOYSA-N
MW813.05 g/mol
LogP11.61
Rot. Bonds17

About 4-fluoro-N-[3-[1-[10-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]decyl]piperidin-4-yl]-1H-indol-5-yl]benzamide

4-fluoro-N-[3-[1-[10-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]decyl]piperidin-4-yl]-1H-indol-5-yl]benzamide (PubChem CID 24882266) has the molecular formula C50H58F2N6O2 and a molecular weight of 813.05 g/mol. Its IUPAC name is 4-fluoro-N-[3-[1-[10-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]decyl]piperidin-4-yl]-1H-indol-5-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[1-[10-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]decyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
PubChem CID24882266
Molecular FormulaC50H58F2N6O2
Molecular Weight813.05 g/mol
Exact Mass812.46
IUPAC Name4-fluoro-N-[3-[1-[10-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]decyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
SMILESO=C(Nc1ccc2[nH]cc(C3CCN(CCCCCCCCCCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIInChI=1S/C50H58F2N6O2/c51-39-13-9-37(10-14-39)49(59)55-41-17-19-47-43(31-41)45(33-53-47)35-21-27-57(28-22-35)25-7-5-3-1-2-4-6-8-26-58-29-23-36(24-30-58)46-34-54-48-20-18-42(32-44(46)48)56-50(60)38-11-15-40(52)16-12-38/h9-20,31-36,53-54H,1-8,21-30H2,(H,55,59)(H,56,60)
InChIKeyYSVHRLXDIVLSIZ-UHFFFAOYSA-N
XLogP11.61
TPSA96.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.05
LogP ≤ 511.61
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-[10-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]decyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
The IUPAC name of 4-fluoro-N-[3-[1-[10-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]decyl]piperidin-4-yl]-1H-indol-5-yl]benzamide (CID 24882266) is 4-fluoro-N-[3-[1-[10-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]decyl]piperidin-4-yl]-1H-indol-5-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-[1-[10-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]decyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-[1-[10-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]decyl]piperidin-4-yl]-1H-indol-5-yl]benzamide is O=C(Nc1ccc2[nH]cc(C3CCN(CCCCCCCCCCN4CCC(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-[10-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]decyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
The InChIKey is YSVHRLXDIVLSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58F2N6O2/c51-39-13-9-37(10-14-39)49(59)55-41-17-19-47-43(31-41)45(33-53-47)35-21-27-57(28-22-35)25-7-5-3-1-2-4-6-8-26-58-29-23-36(24-30-58)46-34-54-48-20-18-42(32-44(46)48)56-50(60)38-11-15-40(52)16-12-38/h9-20,31-36,53-54H,1-8,21-30H2,(H,55,59)(H,56,60).
What are the key properties of 4-fluoro-N-[3-[1-[10-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]decyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
4-fluoro-N-[3-[1-[10-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]decyl]piperidin-4-yl]-1H-indol-5-yl]benzamide has a molecular weight of 813.05 g/mol, XLogP of 11.61, 17 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-[10-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]decyl]piperidin-4-yl]-1H-indol-5-yl]benzamide is sourced from PubChem (CID 24882266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).