4-fluoro-N-[3-[1-[2-[2-[2-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide

C48H54F2N6O5 — CID 24881686

IUPAC4-fluoro-N-[3-[1-[2-[2-[2-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
SMILESO=C(Nc1ccc2[nH]cc(C3CCN(CCOCCOCCOCCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIInChI=1S/C48H54F2N6O5/c49-37-5-1-35(2-6-37)47(57)53-39-9-11-45-41(29-39)43(31-51-45)33-13-17-55(18-14-33)21-23-59-25-27-61-28-26-60-24-22-56-19-15-34(16-20-56)44-32-52-46-12-10-40(30-42(44)46)54-48(58)36-3-7-38(50)8-4-36/h1-12,29-34,51-52H,13-28H2,(H,53,57)(H,54,58)
InChIKeyWBNRIXDAXMDBDQ-UHFFFAOYSA-N
MW832.99 g/mol
LogP8.54
Rot. Bonds18

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

4-fluoro-N-[3-[1-[2-[2-[2-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide (PubChem CID 24881686) has the molecular formula C48H54F2N6O5 and a molecular weight of 832.99 g/mol. Its IUPAC name is 4-fluoro-N-[3-[1-[2-[2-[2-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[1-[2-[2-[2-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
PubChem CID24881686
Molecular FormulaC48H54F2N6O5
Molecular Weight832.99 g/mol
Exact Mass832.41
IUPAC Name4-fluoro-N-[3-[1-[2-[2-[2-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
SMILESO=C(Nc1ccc2[nH]cc(C3CCN(CCOCCOCCOCCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIInChI=1S/C48H54F2N6O5/c49-37-5-1-35(2-6-37)47(57)53-39-9-11-45-41(29-39)43(31-51-45)33-13-17-55(18-14-33)21-23-59-25-27-61-28-26-60-24-22-56-19-15-34(16-20-56)44-32-52-46-12-10-40(30-42(44)46)54-48(58)36-3-7-38(50)8-4-36/h1-12,29-34,51-52H,13-28H2,(H,53,57)(H,54,58)
InChIKeyWBNRIXDAXMDBDQ-UHFFFAOYSA-N
XLogP8.54
TPSA123.95 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.99
LogP ≤ 58.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-fluoro-N-[3-[1-[2-[2-[2-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[1-[2-[2-[2-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
The IUPAC name of 4-fluoro-N-[3-[1-[2-[2-[2-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide (CID 24881686) is 4-fluoro-N-[3-[1-[2-[2-[2-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-[1-[2-[2-[2-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-[1-[2-[2-[2-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide is O=C(Nc1ccc2[nH]cc(C3CCN(CCOCCOCCOCCN4CCC(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-[2-[2-[2-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
The InChIKey is WBNRIXDAXMDBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54F2N6O5/c49-37-5-1-35(2-6-37)47(57)53-39-9-11-45-41(29-39)43(31-51-45)33-13-17-55(18-14-33)21-23-59-25-27-61-28-26-60-24-22-56-19-15-34(16-20-56)44-32-52-46-12-10-40(30-42(44)46)54-48(58)36-3-7-38(50)8-4-36/h1-12,29-34,51-52H,13-28H2,(H,53,57)(H,54,58).
What are the key properties of 4-fluoro-N-[3-[1-[2-[2-[2-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
4-fluoro-N-[3-[1-[2-[2-[2-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide has a molecular weight of 832.99 g/mol, XLogP of 8.54, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[1-[2-[2-[2-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide is sourced from PubChem (CID 24881686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).