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

C42H42F2N6O2 — CID 24881552

IUPAC4-fluoro-N-[3-[1-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
SMILESO=C(Nc1ccc2[nH]cc(C3CCN(CCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIInChI=1S/C42H42F2N6O2/c43-31-5-1-29(2-6-31)41(51)47-33-9-11-39-35(23-33)37(25-45-39)27-13-17-49(18-14-27)21-22-50-19-15-28(16-20-50)38-26-46-40-12-10-34(24-36(38)40)48-42(52)30-3-7-32(44)8-4-30/h1-12,23-28,45-46H,13-22H2,(H,47,51)(H,48,52)
InChIKeyMQOXSVRCBZPXNC-UHFFFAOYSA-N
MW700.83 g/mol
LogP8.49
Rot. Bonds9

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

4-fluoro-N-[3-[1-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide (PubChem CID 24881552) has the molecular formula C42H42F2N6O2 and a molecular weight of 700.83 g/mol. Its IUPAC name is 4-fluoro-N-[3-[1-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[1-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
PubChem CID24881552
Molecular FormulaC42H42F2N6O2
Molecular Weight700.83 g/mol
Exact Mass700.33
IUPAC Name4-fluoro-N-[3-[1-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
SMILESO=C(Nc1ccc2[nH]cc(C3CCN(CCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1
InChIInChI=1S/C42H42F2N6O2/c43-31-5-1-29(2-6-31)41(51)47-33-9-11-39-35(23-33)37(25-45-39)27-13-17-49(18-14-27)21-22-50-19-15-28(16-20-50)38-26-46-40-12-10-34(24-36(38)40)48-42(52)30-3-7-32(44)8-4-30/h1-12,23-28,45-46H,13-22H2,(H,47,51)(H,48,52)
InChIKeyMQOXSVRCBZPXNC-UHFFFAOYSA-N
XLogP8.49
TPSA96.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.83
LogP ≤ 58.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-N-[3-[1-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]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-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
The IUPAC name of 4-fluoro-N-[3-[1-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide (CID 24881552) is 4-fluoro-N-[3-[1-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-[1-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-[1-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide is O=C(Nc1ccc2[nH]cc(C3CCN(CCN4CCC(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-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
The InChIKey is MQOXSVRCBZPXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42F2N6O2/c43-31-5-1-29(2-6-31)41(51)47-33-9-11-39-35(23-33)37(25-45-39)27-13-17-49(18-14-27)21-22-50-19-15-28(16-20-50)38-26-46-40-12-10-34(24-36(38)40)48-42(52)30-3-7-32(44)8-4-30/h1-12,23-28,45-46H,13-22H2,(H,47,51)(H,48,52).
What are the key properties of 4-fluoro-N-[3-[1-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide?
4-fluoro-N-[3-[1-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide has a molecular weight of 700.83 g/mol, XLogP of 8.49, 9 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-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide is sourced from PubChem (CID 24881552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).