tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-enoyl]azetidine-1-carboxylate;(E,4R)-4-(cyclopropylmethyl)-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-6-oxohex-2-enoic acid;2,3-dihydro-1H-indole

C52H70N4O9 — CID 162247303

About tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-enoyl]azetidine-1-carboxylate;(E,4R)-4-(cyclopropylmethyl)-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-6-oxohex-2-enoic acid;2,3-dihydro-1H-indole

tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-enoyl]azetidine-1-carboxylate;(E,4R)-4-(cyclopropylmethyl)-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-6-oxohex-2-enoic acid;2,3-dihydro-1H-indole (PubChem CID 162247303) has the molecular formula C52H70N4O9 and a molecular weight of 895.15 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-enoyl]azetidine-1-carboxylate;(E,4R)-4-(cyclopropylmethyl)-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-6-oxohex-2-enoic acid;2,3-dihydro-1H-indole.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-enoyl]azetidine-1-carboxylate;(E,4R)-4-(cyclopropylmethyl)-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-6-oxohex-2-enoic acid;2,3-dihydro-1H-indole
• PubChem CID: 162247303
• Molecular Formula: C52H70N4O9
• Molecular Weight: 895.15 g/mol
• Exact Mass: 894.51
• IUPAC Name: tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-enoyl]azetidine-1-carboxylate;(E,4R)-4-(cyclopropylmethyl)-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-6-oxohex-2-enoic acid;2,3-dihydro-1H-indole
• SMILES: CC(C)(C)OC(=O)N1CC[C@H]1C(=O)C[C@H](/C=C/C(=O)N1CCc2ccccc21)CC1CC1.CC(C)(C)OC(=O)N1CC[C@H]1C(=O)C[C@H](/C=C/C(=O)O)CC1CC1.c1ccc2c(c1)CCN2
• InChI: InChI=1S/C26H34N2O4.C18H27NO5.C8H9N/c1-26(2,3)32-25(31)28-15-13-22(28)23(29)17-19(16-18-8-9-18)10-11-24(30)27-14-12-20-6-4-5-7-21(20)27;1-18(2,3)24-17(23)19-9-8-14(19)15(20)11-13(6-7-16(21)22)10-12-4-5-12;1-2-4-8-7(3-1)5-6-9-8/h4-7,10-11,18-19,22H,8-9,12-17H2,1-3H3;6-7,12-14H,4-5,8-11H2,1-3H3,(H,21,22);1-4,9H,5-6H2/b11-10+;7-6+;/t19-,22+;13-,14+;/m11./s1
• InChIKey: ZXMXNNLBHUPZPD-YGQDCBTMSA-N
• XLogP: 9.18
• TPSA: 162.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.15
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-enoyl]azetidine-1-carboxylate;(E,4R)-4-(cyclopropylmethyl)-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-6-oxohex-2-enoic acid;2,3-dihydro-1H-indole?

The IUPAC name of tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-enoyl]azetidine-1-carboxylate;(E,4R)-4-(cyclopropylmethyl)-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-6-oxohex-2-enoic acid;2,3-dihydro-1H-indole (CID 162247303) is tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-enoyl]azetidine-1-carboxylate;(E,4R)-4-(cyclopropylmethyl)-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-6-oxohex-2-enoic acid;2,3-dihydro-1H-indole.

What is the SMILES notation for tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-enoyl]azetidine-1-carboxylate;(E,4R)-4-(cyclopropylmethyl)-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-6-oxohex-2-enoic acid;2,3-dihydro-1H-indole?

The canonical SMILES for tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-enoyl]azetidine-1-carboxylate;(E,4R)-4-(cyclopropylmethyl)-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-6-oxohex-2-enoic acid;2,3-dihydro-1H-indole is CC(C)(C)OC(=O)N1CC[C@H]1C(=O)C[C@H](/C=C/C(=O)N1CCc2ccccc21)CC1CC1.CC(C)(C)OC(=O)N1CC[C@H]1C(=O)C[C@H](/C=C/C(=O)O)CC1CC1.c1ccc2c(c1)CCN2.

What is the InChIKey of tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-enoyl]azetidine-1-carboxylate;(E,4R)-4-(cyclopropylmethyl)-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-6-oxohex-2-enoic acid;2,3-dihydro-1H-indole?

The InChIKey is ZXMXNNLBHUPZPD-YGQDCBTMSA-N. The full InChI is InChI=1S/C26H34N2O4.C18H27NO5.C8H9N/c1-26(2,3)32-25(31)28-15-13-22(28)23(29)17-19(16-18-8-9-18)10-11-24(30)27-14-12-20-6-4-5-7-21(20)27;1-18(2,3)24-17(23)19-9-8-14(19)15(20)11-13(6-7-16(21)22)10-12-4-5-12;1-2-4-8-7(3-1)5-6-9-8/h4-7,10-11,18-19,22H,8-9,12-17H2,1-3H3;6-7,12-14H,4-5,8-11H2,1-3H3,(H,21,22);1-4,9H,5-6H2/b11-10+;7-6+;/t19-,22+;13-,14+;/m11./s1.

What are the key properties of tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-enoyl]azetidine-1-carboxylate;(E,4R)-4-(cyclopropylmethyl)-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-6-oxohex-2-enoic acid;2,3-dihydro-1H-indole?

tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-enoyl]azetidine-1-carboxylate;(E,4R)-4-(cyclopropylmethyl)-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-6-oxohex-2-enoic acid;2,3-dihydro-1H-indole has a molecular weight of 895.15 g/mol, XLogP of 9.18, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[(E,3R)-3-(cyclopropylmethyl)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-enoyl]azetidine-1-carboxylate;(E,4R)-4-(cyclopropylmethyl)-6-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-6-oxohex-2-enoic acid;2,3-dihydro-1H-indole is sourced from PubChem (CID 162247303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).