N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxobutan-2-yl]-1H-indole-2-carboxamide

C37H43FN4O3 — CID 90984527

About N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxobutan-2-yl]-1H-indole-2-carboxamide

N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 90984527) has the molecular formula C37H43FN4O3 and a molecular weight of 610.77 g/mol. Its IUPAC name is N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxobutan-2-yl]-1H-indole-2-carboxamide
• PubChem CID: 90984527
• Molecular Formula: C37H43FN4O3
• Molecular Weight: 610.77 g/mol
• Exact Mass: 610.33
• IUPAC Name: N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxobutan-2-yl]-1H-indole-2-carboxamide
• SMILES: O=C(N[C@@H](CCC1CCCCC1)C(=O)N[C@@H](COCc1ccccc1)CN1CCc2cc(F)ccc21)c1cc2ccccc2[nH]1
• InChI: InChI=1S/C37H43FN4O3/c38-30-16-18-35-29(21-30)19-20-42(35)23-31(25-45-24-27-11-5-2-6-12-27)39-36(43)33(17-15-26-9-3-1-4-10-26)41-37(44)34-22-28-13-7-8-14-32(28)40-34/h2,5-8,11-14,16,18,21-22,26,31,33,40H,1,3-4,9-10,15,17,19-20,23-25H2,(H,39,43)(H,41,44)/t31-,33+/m1/s1
• InChIKey: MBIXOZYNFKCFNX-VTIYRKAUSA-N
• XLogP: 6.53
• TPSA: 86.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.77
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxobutan-2-yl]-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 90984527) is N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxobutan-2-yl]-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxobutan-2-yl]-1H-indole-2-carboxamide is O=C(N[C@@H](CCC1CCCCC1)C(=O)N[C@@H](COCc1ccccc1)CN1CCc2cc(F)ccc21)c1cc2ccccc2[nH]1.

What is the InChIKey of N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxobutan-2-yl]-1H-indole-2-carboxamide?

The InChIKey is MBIXOZYNFKCFNX-VTIYRKAUSA-N. The full InChI is InChI=1S/C37H43FN4O3/c38-30-16-18-35-29(21-30)19-20-42(35)23-31(25-45-24-27-11-5-2-6-12-27)39-36(43)33(17-15-26-9-3-1-4-10-26)41-37(44)34-22-28-13-7-8-14-32(28)40-34/h2,5-8,11-14,16,18,21-22,26,31,33,40H,1,3-4,9-10,15,17,19-20,23-25H2,(H,39,43)(H,41,44)/t31-,33+/m1/s1.

What are the key properties of N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxobutan-2-yl]-1H-indole-2-carboxamide?

N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxobutan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 610.77 g/mol, XLogP of 6.53, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-cyclohexyl-1-[[(2R)-1-(5-fluoro-2,3-dihydroindol-1-yl)-3-phenylmethoxypropan-2-yl]amino]-1-oxobutan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 90984527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).