3-(3,4-difluorophenyl)-1-[6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one

C30H29F2N3O2 — CID 159647946

About 3-(3,4-difluorophenyl)-1-[6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one

3-(3,4-difluorophenyl)-1-[6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one (PubChem CID 159647946) has the molecular formula C30H29F2N3O2 and a molecular weight of 501.58 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-1-[6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(3,4-difluorophenyl)-1-[6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one
• PubChem CID: 159647946
• Molecular Formula: C30H29F2N3O2
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.22
• IUPAC Name: 3-(3,4-difluorophenyl)-1-[6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one
• SMILES: CC(C)c1c(C(=O)CCc2ccc(F)c(F)c2)c2ccc(C3=N[C@@H](C)CO3)cc2n1Cc1ccccn1
• InChI: InChI=1S/C30H29F2N3O2/c1-18(2)29-28(27(36)12-8-20-7-11-24(31)25(32)14-20)23-10-9-21(30-34-19(3)17-37-30)15-26(23)35(29)16-22-6-4-5-13-33-22/h4-7,9-11,13-15,18-19H,8,12,16-17H2,1-3H3/t19-/m0/s1
• InChIKey: MREQHGSPLXABQN-IBGZPJMESA-N
• XLogP: 6.47
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-1-[6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one?

The IUPAC name of 3-(3,4-difluorophenyl)-1-[6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one (CID 159647946) is 3-(3,4-difluorophenyl)-1-[6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one.

What is the SMILES notation for 3-(3,4-difluorophenyl)-1-[6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one?

The canonical SMILES for 3-(3,4-difluorophenyl)-1-[6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one is CC(C)c1c(C(=O)CCc2ccc(F)c(F)c2)c2ccc(C3=N[C@@H](C)CO3)cc2n1Cc1ccccn1.

What is the InChIKey of 3-(3,4-difluorophenyl)-1-[6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one?

The InChIKey is MREQHGSPLXABQN-IBGZPJMESA-N. The full InChI is InChI=1S/C30H29F2N3O2/c1-18(2)29-28(27(36)12-8-20-7-11-24(31)25(32)14-20)23-10-9-21(30-34-19(3)17-37-30)15-26(23)35(29)16-22-6-4-5-13-33-22/h4-7,9-11,13-15,18-19H,8,12,16-17H2,1-3H3/t19-/m0/s1.

What are the key properties of 3-(3,4-difluorophenyl)-1-[6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one?

3-(3,4-difluorophenyl)-1-[6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one has a molecular weight of 501.58 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-difluorophenyl)-1-[6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-2-ylmethyl)indol-3-yl]propan-1-one is sourced from PubChem (CID 159647946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).