tert-butyl 3-[5-[2-[[(5-methylquinolin-8-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate

C34H35N3O3 — CID 121438635

About tert-butyl 3-[5-[2-[[(5-methylquinolin-8-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate

tert-butyl 3-[5-[2-[[(5-methylquinolin-8-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate (PubChem CID 121438635) has the molecular formula C34H35N3O3 and a molecular weight of 533.67 g/mol. Its IUPAC name is tert-butyl 3-[5-[2-[[(5-methylquinolin-8-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[2-[[(5-methylquinolin-8-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate
• PubChem CID: 121438635
• Molecular Formula: C34H35N3O3
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.27
• IUPAC Name: tert-butyl 3-[5-[2-[[(5-methylquinolin-8-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate
• SMILES: Cc1ccc(C(NC(=O)Cc2ccc3[nH]cc(CCC(=O)OC(C)(C)C)c3c2)c2ccccc2)c2ncccc12
• InChI: InChI=1S/C34H35N3O3/c1-22-12-15-27(33-26(22)11-8-18-35-33)32(24-9-6-5-7-10-24)37-30(38)20-23-13-16-29-28(19-23)25(21-36-29)14-17-31(39)40-34(2,3)4/h5-13,15-16,18-19,21,32,36H,14,17,20H2,1-4H3,(H,37,38)
• InChIKey: SORZUPCJLSDGMO-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[2-[[(5-methylquinolin-8-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?

The IUPAC name of tert-butyl 3-[5-[2-[[(5-methylquinolin-8-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate (CID 121438635) is tert-butyl 3-[5-[2-[[(5-methylquinolin-8-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[5-[2-[[(5-methylquinolin-8-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?

The canonical SMILES for tert-butyl 3-[5-[2-[[(5-methylquinolin-8-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate is Cc1ccc(C(NC(=O)Cc2ccc3[nH]cc(CCC(=O)OC(C)(C)C)c3c2)c2ccccc2)c2ncccc12.

What is the InChIKey of tert-butyl 3-[5-[2-[[(5-methylquinolin-8-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?

The InChIKey is SORZUPCJLSDGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O3/c1-22-12-15-27(33-26(22)11-8-18-35-33)32(24-9-6-5-7-10-24)37-30(38)20-23-13-16-29-28(19-23)25(21-36-29)14-17-31(39)40-34(2,3)4/h5-13,15-16,18-19,21,32,36H,14,17,20H2,1-4H3,(H,37,38).

What are the key properties of tert-butyl 3-[5-[2-[[(5-methylquinolin-8-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?

tert-butyl 3-[5-[2-[[(5-methylquinolin-8-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate has a molecular weight of 533.67 g/mol, XLogP of 6.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[2-[[(5-methylquinolin-8-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate is sourced from PubChem (CID 121438635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).