tert-butyl 3-[5-[2-[[(4-methyl-1H-indol-7-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate

C33H35N3O3 — CID 121438493

About tert-butyl 3-[5-[2-[[(4-methyl-1H-indol-7-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate

tert-butyl 3-[5-[2-[[(4-methyl-1H-indol-7-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate (PubChem CID 121438493) has the molecular formula C33H35N3O3 and a molecular weight of 521.66 g/mol. Its IUPAC name is tert-butyl 3-[5-[2-[[(4-methyl-1H-indol-7-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[2-[[(4-methyl-1H-indol-7-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate
• PubChem CID: 121438493
• Molecular Formula: C33H35N3O3
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.27
• IUPAC Name: tert-butyl 3-[5-[2-[[(4-methyl-1H-indol-7-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)c2[nH]ccc12
• InChI: InChI=1S/C33H35N3O3/c1-21-10-13-26(32-25(21)16-17-34-32)31(23-8-6-5-7-9-23)36-29(37)19-22-11-14-28-27(18-22)24(20-35-28)12-15-30(38)39-33(2,3)4/h5-11,13-14,16-18,20,31,34-35H,12,15,19H2,1-4H3,(H,36,37)
• InChIKey: NBQUPSSBUJLOOY-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 86.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[2-[[(4-methyl-1H-indol-7-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?

The IUPAC name of tert-butyl 3-[5-[2-[[(4-methyl-1H-indol-7-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate (CID 121438493) is tert-butyl 3-[5-[2-[[(4-methyl-1H-indol-7-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[5-[2-[[(4-methyl-1H-indol-7-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?

The canonical SMILES for tert-butyl 3-[5-[2-[[(4-methyl-1H-indol-7-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)c2[nH]ccc12.

What is the InChIKey of tert-butyl 3-[5-[2-[[(4-methyl-1H-indol-7-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?

The InChIKey is NBQUPSSBUJLOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O3/c1-21-10-13-26(32-25(21)16-17-34-32)31(23-8-6-5-7-9-23)36-29(37)19-22-11-14-28-27(18-22)24(20-35-28)12-15-30(38)39-33(2,3)4/h5-11,13-14,16-18,20,31,34-35H,12,15,19H2,1-4H3,(H,36,37).

What are the key properties of tert-butyl 3-[5-[2-[[(4-methyl-1H-indol-7-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate?

tert-butyl 3-[5-[2-[[(4-methyl-1H-indol-7-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate has a molecular weight of 521.66 g/mol, XLogP of 6.68, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[2-[[(4-methyl-1H-indol-7-yl)-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate is sourced from PubChem (CID 121438493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).