(3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide

C33H39N3O5 — CID 98431828

About (3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide

(3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide (PubChem CID 98431828) has the molecular formula C33H39N3O5 and a molecular weight of 557.69 g/mol. Its IUPAC name is (3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide.

Molecular Properties

• Compound Name: (3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
• PubChem CID: 98431828
• Molecular Formula: C33H39N3O5
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.29
• IUPAC Name: (3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
• SMILES: COc1ccc(Cn2cc([C@@H](CC(=O)NCCN3CCOCC3)c3cc(OC)cc(OC)c3)c3ccccc32)cc1
• InChI: InChI=1S/C33H39N3O5/c1-38-26-10-8-24(9-11-26)22-36-23-31(29-6-4-5-7-32(29)36)30(25-18-27(39-2)20-28(19-25)40-3)21-33(37)34-12-13-35-14-16-41-17-15-35/h4-11,18-20,23,30H,12-17,21-22H2,1-3H3,(H,34,37)/t30-/m0/s1
• InChIKey: RDHAMMIUVZQKEC-PMERELPUSA-N
• XLogP: 4.69
• TPSA: 74.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide?

The IUPAC name of (3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide (CID 98431828) is (3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide.

What is the SMILES notation for (3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide?

The canonical SMILES for (3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide is COc1ccc(Cn2cc([C@@H](CC(=O)NCCN3CCOCC3)c3cc(OC)cc(OC)c3)c3ccccc32)cc1.

What is the InChIKey of (3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide?

The InChIKey is RDHAMMIUVZQKEC-PMERELPUSA-N. The full InChI is InChI=1S/C33H39N3O5/c1-38-26-10-8-24(9-11-26)22-36-23-31(29-6-4-5-7-32(29)36)30(25-18-27(39-2)20-28(19-25)40-3)21-33(37)34-12-13-35-14-16-41-17-15-35/h4-11,18-20,23,30H,12-17,21-22H2,1-3H3,(H,34,37)/t30-/m0/s1.

What are the key properties of (3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide?

(3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide has a molecular weight of 557.69 g/mol, XLogP of 4.69, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(3,5-dimethoxyphenyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]-N-(2-morpholin-4-ylethyl)propanamide is sourced from PubChem (CID 98431828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).