(3S)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-(3-phenoxyphenyl)propan-1-one

C35H34N2O4 — CID 98443953

About (3S)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-(3-phenoxyphenyl)propan-1-one

(3S)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-(3-phenoxyphenyl)propan-1-one (PubChem CID 98443953) has the molecular formula C35H34N2O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is (3S)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-(3-phenoxyphenyl)propan-1-one.

Molecular Properties

• Compound Name: (3S)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-(3-phenoxyphenyl)propan-1-one
• PubChem CID: 98443953
• Molecular Formula: C35H34N2O4
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.25
• IUPAC Name: (3S)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-(3-phenoxyphenyl)propan-1-one
• SMILES: COc1ccc(Cn2cc([C@@H](CC(=O)N3CCOCC3)c3cccc(Oc4ccccc4)c3)c3ccccc32)cc1
• InChI: InChI=1S/C35H34N2O4/c1-39-28-16-14-26(15-17-28)24-37-25-33(31-12-5-6-13-34(31)37)32(23-35(38)36-18-20-40-21-19-36)27-8-7-11-30(22-27)41-29-9-3-2-4-10-29/h2-17,22,25,32H,18-21,23-24H2,1H3/t32-/m0/s1
• InChIKey: GAOAYTNNUHMDJO-YTTGMZPUSA-N
• XLogP: 6.87
• TPSA: 52.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-(3-phenoxyphenyl)propan-1-one?

The IUPAC name of (3S)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-(3-phenoxyphenyl)propan-1-one (CID 98443953) is (3S)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-(3-phenoxyphenyl)propan-1-one.

What is the SMILES notation for (3S)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-(3-phenoxyphenyl)propan-1-one?

The canonical SMILES for (3S)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-(3-phenoxyphenyl)propan-1-one is COc1ccc(Cn2cc([C@@H](CC(=O)N3CCOCC3)c3cccc(Oc4ccccc4)c3)c3ccccc32)cc1.

What is the InChIKey of (3S)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-(3-phenoxyphenyl)propan-1-one?

The InChIKey is GAOAYTNNUHMDJO-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H34N2O4/c1-39-28-16-14-26(15-17-28)24-37-25-33(31-12-5-6-13-34(31)37)32(23-35(38)36-18-20-40-21-19-36)27-8-7-11-30(22-27)41-29-9-3-2-4-10-29/h2-17,22,25,32H,18-21,23-24H2,1H3/t32-/m0/s1.

What are the key properties of (3S)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-(3-phenoxyphenyl)propan-1-one?

(3S)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-(3-phenoxyphenyl)propan-1-one has a molecular weight of 546.67 g/mol, XLogP of 6.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-1-morpholin-4-yl-3-(3-phenoxyphenyl)propan-1-one is sourced from PubChem (CID 98443953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).