4-fluoro-N-[3-[1-[9-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]nonyl]piperidin-4-yl]-1H-indol-5-yl]benzamide

C49H56F2N6O2 — CID 24881618

IUPAC4-fluoro-N-[3-[1-[9-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]nonyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
SMILESO=C(Nc1ccc2[nH]cc(C3CCN(CCCCCCCCCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIInChI=1S/C49H56F2N6O2/c50-38-12-8-36(9-13-38)48(58)54-40-16-18-46-42(30-40)44(32-52-46)34-20-26-56(27-21-34)24-6-4-2-1-3-5-7-25-57-28-22-35(23-29-57)45-33-53-47-19-17-41(31-43(45)47)55-49(59)37-10-14-39(51)15-11-37/h8-19,30-35,52-53H,1-7,20-29H2,(H,54,58)(H,55,59)
InChIKeyMYHIERWDBFTJDQ-UHFFFAOYSA-N
MW799.02 g/mol
LogP11.22
Rot. Bonds16

About 4-fluoro-N-[3-[1-[9-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]nonyl]piperidin-4-yl]-1H-indol-5-yl]benzamide

4-fluoro-N-[3-[1-[9-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]nonyl]piperidin-4-yl]-1H-indol-5-yl]benzamide (PubChem CID 24881618) has the molecular formula C49H56F2N6O2 and a molecular weight of 799.02 g/mol. Its IUPAC name is 4-fluoro-N-[3-[1-[9-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]nonyl]piperidin-4-yl]-1H-indol-5-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[1-[9-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]nonyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
PubChem CID24881618
Molecular FormulaC49H56F2N6O2
Molecular Weight799.02 g/mol
Exact Mass798.44
IUPAC Name4-fluoro-N-[3-[1-[9-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]nonyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
SMILESO=C(Nc1ccc2[nH]cc(C3CCN(CCCCCCCCCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIInChI=1S/C49H56F2N6O2/c50-38-12-8-36(9-13-38)48(58)54-40-16-18-46-42(30-40)44(32-52-46)34-20-26-56(27-21-34)24-6-4-2-1-3-5-7-25-57-28-22-35(23-29-57)45-33-53-47-19-17-41(31-43(45)47)55-49(59)37-10-14-39(51)15-11-37/h8-19,30-35,52-53H,1-7,20-29H2,(H,54,58)(H,55,59)
InChIKeyMYHIERWDBFTJDQ-UHFFFAOYSA-N
XLogP11.22
TPSA96.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.02
LogP ≤ 511.22
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-[9-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]nonyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
The IUPAC name of 4-fluoro-N-[3-[1-[9-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]nonyl]piperidin-4-yl]-1H-indol-5-yl]benzamide (CID 24881618) is 4-fluoro-N-[3-[1-[9-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]nonyl]piperidin-4-yl]-1H-indol-5-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-[1-[9-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]nonyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-[1-[9-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]nonyl]piperidin-4-yl]-1H-indol-5-yl]benzamide is O=C(Nc1ccc2[nH]cc(C3CCN(CCCCCCCCCN4CCC(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-[9-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]nonyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
The InChIKey is MYHIERWDBFTJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56F2N6O2/c50-38-12-8-36(9-13-38)48(58)54-40-16-18-46-42(30-40)44(32-52-46)34-20-26-56(27-21-34)24-6-4-2-1-3-5-7-25-57-28-22-35(23-29-57)45-33-53-47-19-17-41(31-43(45)47)55-49(59)37-10-14-39(51)15-11-37/h8-19,30-35,52-53H,1-7,20-29H2,(H,54,58)(H,55,59).
What are the key properties of 4-fluoro-N-[3-[1-[9-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]nonyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
4-fluoro-N-[3-[1-[9-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]nonyl]piperidin-4-yl]-1H-indol-5-yl]benzamide has a molecular weight of 799.02 g/mol, XLogP of 11.22, 16 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-[9-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]nonyl]piperidin-4-yl]-1H-indol-5-yl]benzamide is sourced from PubChem (CID 24881618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).