benzyl 3-[5-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;ethane

C37H48N2O7 — CID 145381649

About benzyl 3-[5-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;ethane

benzyl 3-[5-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;ethane (PubChem CID 145381649) has the molecular formula C37H48N2O7 and a molecular weight of 632.80 g/mol. Its IUPAC name is benzyl 3-[5-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;ethane.

Molecular Properties

• Compound Name: benzyl 3-[5-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;ethane
• PubChem CID: 145381649
• Molecular Formula: C37H48N2O7
• Molecular Weight: 632.80 g/mol
• Exact Mass: 632.35
• IUPAC Name: benzyl 3-[5-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;ethane
• SMILES: CC.CC.COc1ccc2c(c1)c(CC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)cn2CC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H36N2O7.2C2H6/c1-33(2,3)42-30(36)20-35-19-25(27-18-26(39-4)15-16-29(27)35)17-28(31(37)40-21-23-11-7-5-8-12-23)34-32(38)41-22-24-13-9-6-10-14-24;2*1-2/h5-16,18-19,28H,17,20-22H2,1-4H3,(H,34,38);2*1-2H3
• InChIKey: OYOLRYMDYWPGIX-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 105.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.80
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[5-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;ethane?

The IUPAC name of benzyl 3-[5-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;ethane (CID 145381649) is benzyl 3-[5-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;ethane.

What is the SMILES notation for benzyl 3-[5-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;ethane?

The canonical SMILES for benzyl 3-[5-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;ethane is CC.CC.COc1ccc2c(c1)c(CC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)cn2CC(=O)OC(C)(C)C.

What is the InChIKey of benzyl 3-[5-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;ethane?

The InChIKey is OYOLRYMDYWPGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O7.2C2H6/c1-33(2,3)42-30(36)20-35-19-25(27-18-26(39-4)15-16-29(27)35)17-28(31(37)40-21-23-11-7-5-8-12-23)34-32(38)41-22-24-13-9-6-10-14-24;2*1-2/h5-16,18-19,28H,17,20-22H2,1-4H3,(H,34,38);2*1-2H3.

What are the key properties of benzyl 3-[5-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;ethane?

benzyl 3-[5-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;ethane has a molecular weight of 632.80 g/mol, XLogP of 7.62, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[5-methoxy-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate;ethane is sourced from PubChem (CID 145381649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).