tert-butyl N-[1-[4-[3-[[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]carbamate

C39H41FN4O4 — CID 156901085

About tert-butyl N-[1-[4-[3-[[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[4-[3-[[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]carbamate (PubChem CID 156901085) has the molecular formula C39H41FN4O4 and a molecular weight of 648.78 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[3-[[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[4-[3-[[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]carbamate
• PubChem CID: 156901085
• Molecular Formula: C39H41FN4O4
• Molecular Weight: 648.78 g/mol
• Exact Mass: 648.31
• IUPAC Name: tert-butyl N-[1-[4-[3-[[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]carbamate
• SMILES: COc1ccc(F)cc1[C@@H](NC(=O)c1cccc(-c2ccc(N3CCC(NC(=O)OC(C)(C)C)CC3)cc2)c1)c1cc2ccccc2[nH]1
• InChI: InChI=1S/C39H41FN4O4/c1-39(2,3)48-38(46)41-30-18-20-44(21-19-30)31-15-12-25(13-16-31)26-9-7-10-28(22-26)37(45)43-36(32-24-29(40)14-17-35(32)47-4)34-23-27-8-5-6-11-33(27)42-34/h5-17,22-24,30,36,42H,18-21H2,1-4H3,(H,41,46)(H,43,45)/t36-/m1/s1
• InChIKey: RIICUNVBOVPXCX-PSXMRANNSA-N
• XLogP: 8.00
• TPSA: 95.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.78
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-[3-[[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[4-[3-[[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]carbamate (CID 156901085) is tert-butyl N-[1-[4-[3-[[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[4-[3-[[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[4-[3-[[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]carbamate is COc1ccc(F)cc1[C@@H](NC(=O)c1cccc(-c2ccc(N3CCC(NC(=O)OC(C)(C)C)CC3)cc2)c1)c1cc2ccccc2[nH]1.

What is the InChIKey of tert-butyl N-[1-[4-[3-[[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]carbamate?

The InChIKey is RIICUNVBOVPXCX-PSXMRANNSA-N. The full InChI is InChI=1S/C39H41FN4O4/c1-39(2,3)48-38(46)41-30-18-20-44(21-19-30)31-15-12-25(13-16-31)26-9-7-10-28(22-26)37(45)43-36(32-24-29(40)14-17-35(32)47-4)34-23-27-8-5-6-11-33(27)42-34/h5-17,22-24,30,36,42H,18-21H2,1-4H3,(H,41,46)(H,43,45)/t36-/m1/s1.

What are the key properties of tert-butyl N-[1-[4-[3-[[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]carbamate?

tert-butyl N-[1-[4-[3-[[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]carbamate has a molecular weight of 648.78 g/mol, XLogP of 8.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[4-[3-[[(R)-(5-fluoro-2-methoxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]phenyl]phenyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 156901085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).