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

C34H41N3O3 — CID 121438166

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

tert-butyl 3-[5-[2-[[[4-methyl-2-(propan-2-ylamino)phenyl]-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate (PubChem CID 121438166) has the molecular formula C34H41N3O3 and a molecular weight of 539.72 g/mol. Its IUPAC name is tert-butyl 3-[5-[2-[[[4-methyl-2-(propan-2-ylamino)phenyl]-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[2-[[[4-methyl-2-(propan-2-ylamino)phenyl]-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate
• PubChem CID: 121438166
• Molecular Formula: C34H41N3O3
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.31
• IUPAC Name: tert-butyl 3-[5-[2-[[[4-methyl-2-(propan-2-ylamino)phenyl]-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)c(NC(C)C)c1
• InChI: InChI=1S/C34H41N3O3/c1-22(2)36-30-18-23(3)12-15-27(30)33(25-10-8-7-9-11-25)37-31(38)20-24-13-16-29-28(19-24)26(21-35-29)14-17-32(39)40-34(4,5)6/h7-13,15-16,18-19,21-22,33,35-36H,14,17,20H2,1-6H3,(H,37,38)
• InChIKey: AVOWCIXXVMMTSP-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 83.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.72
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[5-[2-[[[4-methyl-2-(propan-2-ylamino)phenyl]-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate (CID 121438166) is tert-butyl 3-[5-[2-[[[4-methyl-2-(propan-2-ylamino)phenyl]-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate.

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

The canonical SMILES for tert-butyl 3-[5-[2-[[[4-methyl-2-(propan-2-ylamino)phenyl]-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)c(NC(C)C)c1.

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

The InChIKey is AVOWCIXXVMMTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O3/c1-22(2)36-30-18-23(3)12-15-27(30)33(25-10-8-7-9-11-25)37-31(38)20-24-13-16-29-28(19-24)26(21-35-29)14-17-32(39)40-34(4,5)6/h7-13,15-16,18-19,21-22,33,35-36H,14,17,20H2,1-6H3,(H,37,38).

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

tert-butyl 3-[5-[2-[[[4-methyl-2-(propan-2-ylamino)phenyl]-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate has a molecular weight of 539.72 g/mol, XLogP of 7.02, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-[2-[[[4-methyl-2-(propan-2-ylamino)phenyl]-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoate is sourced from PubChem (CID 121438166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).