ethyl 5-[[(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate

C26H36N4O5 — CID 122698343

IUPACethyl 5-[[(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](N4CCCCC4)CCN3C(=O)OC(C)(C)C)ccc2[nH]1
InChIInChI=1S/C26H36N4O5/c1-5-34-24(32)20-16-17-15-18(9-10-19(17)28-20)27-23(31)22-21(29-12-7-6-8-13-29)11-14-30(22)25(33)35-26(2,3)4/h9-10,15-16,21-22,28H,5-8,11-14H2,1-4H3,(H,27,31)/t21-,22+/m1/s1
InChIKeyQQQWTDAJJGGCOT-YADHBBJMSA-N
MW484.60 g/mol
LogP4.15
Rot. Bonds5

About ethyl 5-[[(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate

ethyl 5-[[(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (PubChem CID 122698343) has the molecular formula C26H36N4O5 and a molecular weight of 484.60 g/mol. Its IUPAC name is ethyl 5-[[(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
PubChem CID122698343
Molecular FormulaC26H36N4O5
Molecular Weight484.60 g/mol
Exact Mass484.27
IUPAC Nameethyl 5-[[(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](N4CCCCC4)CCN3C(=O)OC(C)(C)C)ccc2[nH]1
InChIInChI=1S/C26H36N4O5/c1-5-34-24(32)20-16-17-15-18(9-10-19(17)28-20)27-23(31)22-21(29-12-7-6-8-13-29)11-14-30(22)25(33)35-26(2,3)4/h9-10,15-16,21-22,28H,5-8,11-14H2,1-4H3,(H,27,31)/t21-,22+/m1/s1
InChIKeyQQQWTDAJJGGCOT-YADHBBJMSA-N
XLogP4.15
TPSA103.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[[(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (CID 122698343) is ethyl 5-[[(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[[(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[[(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](N4CCCCC4)CCN3C(=O)OC(C)(C)C)ccc2[nH]1.
What is the InChIKey of ethyl 5-[[(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The InChIKey is QQQWTDAJJGGCOT-YADHBBJMSA-N. The full InChI is InChI=1S/C26H36N4O5/c1-5-34-24(32)20-16-17-15-18(9-10-19(17)28-20)27-23(31)22-21(29-12-7-6-8-13-29)11-14-30(22)25(33)35-26(2,3)4/h9-10,15-16,21-22,28H,5-8,11-14H2,1-4H3,(H,27,31)/t21-,22+/m1/s1.
What are the key properties of ethyl 5-[[(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
ethyl 5-[[(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate has a molecular weight of 484.60 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 122698343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).