methyl (2S)-3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-1-pyridin-2-ylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C30H30ClN3O4 — CID 162415598

About methyl (2S)-3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-1-pyridin-2-ylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-1-pyridin-2-ylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 162415598) has the molecular formula C30H30ClN3O4 and a molecular weight of 532.04 g/mol. Its IUPAC name is methyl (2S)-3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-1-pyridin-2-ylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-1-pyridin-2-ylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 162415598
• Molecular Formula: C30H30ClN3O4
• Molecular Weight: 532.04 g/mol
• Exact Mass: 531.19
• IUPAC Name: methyl (2S)-3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-1-pyridin-2-ylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)[C@H](Cc1c(/C=C/c2ccc(Cl)cc2)n(-c2ccccn2)c2ccccc12)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H30ClN3O4/c1-30(2,3)38-29(36)33-24(28(35)37-4)19-23-22-9-5-6-10-25(22)34(27-11-7-8-18-32-27)26(23)17-14-20-12-15-21(31)16-13-20/h5-18,24H,19H2,1-4H3,(H,33,36)/b17-14+/t24-/m0/s1
• InChIKey: TUBBDNVLJPYMHY-DTKKNGCVSA-N
• XLogP: 6.46
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.04
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-1-pyridin-2-ylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl (2S)-3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-1-pyridin-2-ylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 162415598) is methyl (2S)-3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-1-pyridin-2-ylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl (2S)-3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-1-pyridin-2-ylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl (2S)-3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-1-pyridin-2-ylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1c(/C=C/c2ccc(Cl)cc2)n(-c2ccccn2)c2ccccc12)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-1-pyridin-2-ylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is TUBBDNVLJPYMHY-DTKKNGCVSA-N. The full InChI is InChI=1S/C30H30ClN3O4/c1-30(2,3)38-29(36)33-24(28(35)37-4)19-23-22-9-5-6-10-25(22)34(27-11-7-8-18-32-27)26(23)17-14-20-12-15-21(31)16-13-20/h5-18,24H,19H2,1-4H3,(H,33,36)/b17-14+/t24-/m0/s1.

What are the key properties of methyl (2S)-3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-1-pyridin-2-ylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl (2S)-3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-1-pyridin-2-ylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 532.04 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-1-pyridin-2-ylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 162415598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).