ethyl 5-[[(2R,3R)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate

C28H33N3O6 — CID 118088882

About ethyl 5-[[(2R,3R)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate

ethyl 5-[[(2R,3R)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (PubChem CID 118088882) has the molecular formula C28H33N3O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is ethyl 5-[[(2R,3R)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[(2R,3R)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
• PubChem CID: 118088882
• Molecular Formula: C28H33N3O6
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.24
• IUPAC Name: ethyl 5-[[(2R,3R)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
• SMILES: CCOC(=O)c1cc2cc(NC(=O)[C@H]3[C@@H](c4ccc(OC)cc4)CCN3C(=O)OC(C)(C)C)ccc2[nH]1
• InChI: InChI=1S/C28H33N3O6/c1-6-36-26(33)23-16-18-15-19(9-12-22(18)30-23)29-25(32)24-21(17-7-10-20(35-5)11-8-17)13-14-31(24)27(34)37-28(2,3)4/h7-12,15-16,21,24,30H,6,13-14H2,1-5H3,(H,29,32)/t21-,24-/m1/s1
• InChIKey: KLKBBTFHZPNVFH-ZJSXRUAMSA-N
• XLogP: 5.08
• TPSA: 109.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(2R,3R)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?

The IUPAC name of ethyl 5-[[(2R,3R)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (CID 118088882) is ethyl 5-[[(2R,3R)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.

What is the SMILES notation for ethyl 5-[[(2R,3R)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?

The canonical SMILES for ethyl 5-[[(2R,3R)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)[C@H]3[C@@H](c4ccc(OC)cc4)CCN3C(=O)OC(C)(C)C)ccc2[nH]1.

What is the InChIKey of ethyl 5-[[(2R,3R)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?

The InChIKey is KLKBBTFHZPNVFH-ZJSXRUAMSA-N. The full InChI is InChI=1S/C28H33N3O6/c1-6-36-26(33)23-16-18-15-19(9-12-22(18)30-23)29-25(32)24-21(17-7-10-20(35-5)11-8-17)13-14-31(24)27(34)37-28(2,3)4/h7-12,15-16,21,24,30H,6,13-14H2,1-5H3,(H,29,32)/t21-,24-/m1/s1.

What are the key properties of ethyl 5-[[(2R,3R)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?

ethyl 5-[[(2R,3R)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate has a molecular weight of 507.59 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[(2R,3R)-3-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 118088882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).