methyl (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]propanoate

C31H30N2O5 — CID 69121697

About methyl (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]propanoate

methyl (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]propanoate (PubChem CID 69121697) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is methyl (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]propanoate
• PubChem CID: 69121697
• Molecular Formula: C31H30N2O5
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.22
• IUPAC Name: methyl (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]propanoate
• SMILES: COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(C#Cc2ccccc2OC)ccc1OC(C)C
• InChI: InChI=1S/C31H30N2O5/c1-20(2)38-29-16-14-21(13-15-22-9-5-8-12-28(22)36-3)17-25(29)30(34)33-27(31(35)37-4)18-23-19-32-26-11-7-6-10-24(23)26/h5-12,14,16-17,19-20,27,32H,18H2,1-4H3,(H,33,34)/t27-/m1/s1
• InChIKey: IWBWBVUIOTWAKU-HHHXNRCGSA-N
• XLogP: 4.88
• TPSA: 89.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]propanoate?

The IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]propanoate (CID 69121697) is methyl (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]propanoate.

What is the SMILES notation for methyl (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]propanoate?

The canonical SMILES for methyl (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]propanoate is COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(C#Cc2ccccc2OC)ccc1OC(C)C.

What is the InChIKey of methyl (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]propanoate?

The InChIKey is IWBWBVUIOTWAKU-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H30N2O5/c1-20(2)38-29-16-14-21(13-15-22-9-5-8-12-28(22)36-3)17-25(29)30(34)33-27(31(35)37-4)18-23-19-32-26-11-7-6-10-24(23)26/h5-12,14,16-17,19-20,27,32H,18H2,1-4H3,(H,33,34)/t27-/m1/s1.

What are the key properties of methyl (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]propanoate?

methyl (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]propanoate has a molecular weight of 510.59 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]propanoate is sourced from PubChem (CID 69121697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).