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

C30H33N3O3 — CID 121438491

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

3-[5-[2-[[[4-methyl-2-(propan-2-ylamino)phenyl]-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid (PubChem CID 121438491) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is 3-[5-[2-[[[4-methyl-2-(propan-2-ylamino)phenyl]-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[2-[[[4-methyl-2-(propan-2-ylamino)phenyl]-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid
• PubChem CID: 121438491
• Molecular Formula: C30H33N3O3
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.25
• IUPAC Name: 3-[5-[2-[[[4-methyl-2-(propan-2-ylamino)phenyl]-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid
• SMILES: Cc1ccc(C(NC(=O)Cc2ccc3[nH]cc(CCC(=O)O)c3c2)c2ccccc2)c(NC(C)C)c1
• InChI: InChI=1S/C30H33N3O3/c1-19(2)32-27-15-20(3)9-12-24(27)30(22-7-5-4-6-8-22)33-28(34)17-21-10-13-26-25(16-21)23(18-31-26)11-14-29(35)36/h4-10,12-13,15-16,18-19,30-32H,11,14,17H2,1-3H3,(H,33,34)(H,35,36)
• InChIKey: OJUMKPOJAMJZRX-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 94.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[5-[2-[[[4-methyl-2-(propan-2-ylamino)phenyl]-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid (CID 121438491) is 3-[5-[2-[[[4-methyl-2-(propan-2-ylamino)phenyl]-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid.

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

The canonical SMILES for 3-[5-[2-[[[4-methyl-2-(propan-2-ylamino)phenyl]-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid is Cc1ccc(C(NC(=O)Cc2ccc3[nH]cc(CCC(=O)O)c3c2)c2ccccc2)c(NC(C)C)c1.

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

The InChIKey is OJUMKPOJAMJZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-19(2)32-27-15-20(3)9-12-24(27)30(22-7-5-4-6-8-22)33-28(34)17-21-10-13-26-25(16-21)23(18-31-26)11-14-29(35)36/h4-10,12-13,15-16,18-19,30-32H,11,14,17H2,1-3H3,(H,33,34)(H,35,36).

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

3-[5-[2-[[[4-methyl-2-(propan-2-ylamino)phenyl]-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid has a molecular weight of 483.61 g/mol, XLogP of 5.76, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[[[4-methyl-2-(propan-2-ylamino)phenyl]-phenylmethyl]amino]-2-oxoethyl]-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 121438491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).