tert-butyl 3-[5-[2-[[(4-methylnaphthalen-1-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate

C35H36N2O3 — CID 121438620

About tert-butyl 3-[5-[2-[[(4-methylnaphthalen-1-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate

tert-butyl 3-[5-[2-[[(4-methylnaphthalen-1-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate (PubChem CID 121438620) has the molecular formula C35H36N2O3 and a molecular weight of 532.68 g/mol. Its IUPAC name is tert-butyl 3-[5-[2-[[(4-methylnaphthalen-1-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[2-[[(4-methylnaphthalen-1-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate
• PubChem CID: 121438620
• Molecular Formula: C35H36N2O3
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.27
• IUPAC Name: tert-butyl 3-[5-[2-[[(4-methylnaphthalen-1-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)c2ccccc12
• InChI: InChI=1S/C35H36N2O3/c1-23-14-17-29(28-13-9-8-12-27(23)28)34(25-10-6-5-7-11-25)37-32(38)21-24-15-18-31-30(20-24)26(22-36-31)16-19-33(39)40-35(2,3)4/h5-15,17-18,20,22,34,36H,16,19,21H2,1-4H3,(H,37,38)
• InChIKey: PQRUOHLYDQKDGS-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 71.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[2-[[(4-methylnaphthalen-1-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?

The IUPAC name of tert-butyl 3-[5-[2-[[(4-methylnaphthalen-1-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate (CID 121438620) is tert-butyl 3-[5-[2-[[(4-methylnaphthalen-1-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[5-[2-[[(4-methylnaphthalen-1-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?

The canonical SMILES for tert-butyl 3-[5-[2-[[(4-methylnaphthalen-1-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)c2ccccc12.

What is the InChIKey of tert-butyl 3-[5-[2-[[(4-methylnaphthalen-1-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?

The InChIKey is PQRUOHLYDQKDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O3/c1-23-14-17-29(28-13-9-8-12-27(23)28)34(25-10-6-5-7-11-25)37-32(38)21-24-15-18-31-30(20-24)26(22-36-31)16-19-33(39)40-35(2,3)4/h5-15,17-18,20,22,34,36H,16,19,21H2,1-4H3,(H,37,38).

What are the key properties of tert-butyl 3-[5-[2-[[(4-methylnaphthalen-1-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?

tert-butyl 3-[5-[2-[[(4-methylnaphthalen-1-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate has a molecular weight of 532.68 g/mol, XLogP of 7.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[2-[[(4-methylnaphthalen-1-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate is sourced from PubChem (CID 121438620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).