N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-indol-1-ylpropanamide

C24H29F2N3O3 — CID 68663156

About N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-indol-1-ylpropanamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-indol-1-ylpropanamide (PubChem CID 68663156) has the molecular formula C24H29F2N3O3 and a molecular weight of 445.51 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-indol-1-ylpropanamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-indol-1-ylpropanamide
• PubChem CID: 68663156
• Molecular Formula: C24H29F2N3O3
• Molecular Weight: 445.51 g/mol
• Exact Mass: 445.22
• IUPAC Name: N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-indol-1-ylpropanamide
• SMILES: CC(CO)NC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)CCn1ccc2ccccc21
• InChI: InChI=1S/C24H29F2N3O3/c1-16(15-30)27-14-23(31)21(12-17-10-19(25)13-20(26)11-17)28-24(32)7-9-29-8-6-18-4-2-3-5-22(18)29/h2-6,8,10-11,13,16,21,23,27,30-31H,7,9,12,14-15H2,1H3,(H,28,32)/t16?,21-,23-/m0/s1
• InChIKey: MLLXLUOQDAYJTH-JOVCLPEHSA-N
• XLogP: 2.37
• TPSA: 86.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.51
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-indol-1-ylpropanamide?

The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-indol-1-ylpropanamide (CID 68663156) is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-indol-1-ylpropanamide.

What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-indol-1-ylpropanamide?

The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-indol-1-ylpropanamide is CC(CO)NC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)CCn1ccc2ccccc21.

What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-indol-1-ylpropanamide?

The InChIKey is MLLXLUOQDAYJTH-JOVCLPEHSA-N. The full InChI is InChI=1S/C24H29F2N3O3/c1-16(15-30)27-14-23(31)21(12-17-10-19(25)13-20(26)11-17)28-24(32)7-9-29-8-6-18-4-2-3-5-22(18)29/h2-6,8,10-11,13,16,21,23,27,30-31H,7,9,12,14-15H2,1H3,(H,28,32)/t16?,21-,23-/m0/s1.

What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-indol-1-ylpropanamide?

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-indol-1-ylpropanamide has a molecular weight of 445.51 g/mol, XLogP of 2.37, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-hydroxypropan-2-ylamino)butan-2-yl]-3-indol-1-ylpropanamide is sourced from PubChem (CID 68663156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).