(2S,3S)-2-[[(5S,11bR)-8-bromo-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-fluoro-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-hydroxy-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-methoxy-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-3-oxo-8-phenylmethoxy-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;ethane

C123H161BrFN15O23 — CID 159382614

About (2S,3S)-2-[[(5S,11bR)-8-bromo-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-fluoro-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-hydroxy-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-methoxy-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-3-oxo-8-phenylmethoxy-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;ethane

(2S,3S)-2-[[(5S,11bR)-8-bromo-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-fluoro-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-hydroxy-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-methoxy-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-3-oxo-8-phenylmethoxy-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;ethane (PubChem CID 159382614) has the molecular formula C123H161BrFN15O23 and a molecular weight of 2316.62 g/mol. Its IUPAC name is (2S,3S)-2-[[(5S,11bR)-8-bromo-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-fluoro-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-hydroxy-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-methoxy-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-3-oxo-8-phenylmethoxy-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;ethane.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(5S,11bR)-8-bromo-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-fluoro-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-hydroxy-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-methoxy-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-3-oxo-8-phenylmethoxy-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;ethane
• PubChem CID: 159382614
• Molecular Formula: C123H161BrFN15O23
• Molecular Weight: 2316.62 g/mol
• Exact Mass: 2314.11
• IUPAC Name: (2S,3S)-2-[[(5S,11bR)-8-bromo-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-fluoro-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-hydroxy-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-methoxy-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-3-oxo-8-phenylmethoxy-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;ethane
• SMILES: CC.CC.CC.CC.CC.CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccc(Br)cc23)[C@H]2CCC(=O)N21)C(=O)O.CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccc(F)cc23)[C@H]2CCC(=O)N21)C(=O)O.CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccc(O)cc23)[C@H]2CCC(=O)N21)C(=O)O.CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccc(OC)cc23)[C@H]2CCC(=O)N21)C(=O)O.CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccc(OCc4ccccc4)cc23)[C@H]2CCC(=O)N21)C(=O)O
• InChI: InChI=1S/C28H31N3O5.C22H27N3O5.C21H24BrN3O4.C21H24FN3O4.C21H25N3O5.5C2H6/c1-3-16(2)25(28(34)35)30-27(33)23-14-20-19-13-18(36-15-17-7-5-4-6-8-17)9-10-21(19)29-26(20)22-11-12-24(32)31(22)23;1-4-11(2)19(22(28)29)24-21(27)17-10-14-13-9-12(30-3)5-6-15(13)23-20(14)16-7-8-18(26)25(16)17;2*1-3-10(2)18(21(28)29)24-20(27)16-9-13-12-8-11(22)4-5-14(12)23-19(13)15-6-7-17(26)25(15)16;1-3-10(2)18(21(28)29)23-20(27)16-9-13-12-8-11(25)4-5-14(12)22-19(13)15-6-7-17(26)24(15)16;5*1-2/h4-10,13,16,22-23,25,29H,3,11-12,14-15H2,1-2H3,(H,30,33)(H,34,35);5-6,9,11,16-17,19,23H,4,7-8,10H2,1-3H3,(H,24,27)(H,28,29);2*4-5,8,10,15-16,18,23H,3,6-7,9H2,1-2H3,(H,24,27)(H,28,29);4-5,8,10,15-16,18,22,25H,3,6-7,9H2,1-2H3,(H,23,27)(H,28,29);5*1-2H3/t16-,22+,23-,25-;11-,16+,17-,19-;3*10-,15+,16-,18-;;;;;/m00000...../s1
• InChIKey: LLCJSJBSFXUCPZ-JZMHLLDRSA-N
• XLogP: 19.18
• TPSA: 551.19 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2316.62
LogP ≤ 5	19.18
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(5S,11bR)-8-bromo-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-fluoro-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-hydroxy-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-methoxy-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-3-oxo-8-phenylmethoxy-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;ethane?

The IUPAC name of (2S,3S)-2-[[(5S,11bR)-8-bromo-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-fluoro-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-hydroxy-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-methoxy-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-3-oxo-8-phenylmethoxy-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;ethane (CID 159382614) is (2S,3S)-2-[[(5S,11bR)-8-bromo-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-fluoro-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-hydroxy-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-methoxy-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-3-oxo-8-phenylmethoxy-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;ethane.

What is the SMILES notation for (2S,3S)-2-[[(5S,11bR)-8-bromo-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-fluoro-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-hydroxy-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-methoxy-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-3-oxo-8-phenylmethoxy-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;ethane?

The canonical SMILES for (2S,3S)-2-[[(5S,11bR)-8-bromo-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-fluoro-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-hydroxy-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-methoxy-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-3-oxo-8-phenylmethoxy-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;ethane is CC.CC.CC.CC.CC.CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccc(Br)cc23)[C@H]2CCC(=O)N21)C(=O)O.CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccc(F)cc23)[C@H]2CCC(=O)N21)C(=O)O.CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccc(O)cc23)[C@H]2CCC(=O)N21)C(=O)O.CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccc(OC)cc23)[C@H]2CCC(=O)N21)C(=O)O.CC[C@H](C)[C@H](NC(=O)[C@@H]1Cc2c([nH]c3ccc(OCc4ccccc4)cc23)[C@H]2CCC(=O)N21)C(=O)O.

What is the InChIKey of (2S,3S)-2-[[(5S,11bR)-8-bromo-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-fluoro-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-hydroxy-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-methoxy-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-3-oxo-8-phenylmethoxy-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;ethane?

The InChIKey is LLCJSJBSFXUCPZ-JZMHLLDRSA-N. The full InChI is InChI=1S/C28H31N3O5.C22H27N3O5.C21H24BrN3O4.C21H24FN3O4.C21H25N3O5.5C2H6/c1-3-16(2)25(28(34)35)30-27(33)23-14-20-19-13-18(36-15-17-7-5-4-6-8-17)9-10-21(19)29-26(20)22-11-12-24(32)31(22)23;1-4-11(2)19(22(28)29)24-21(27)17-10-14-13-9-12(30-3)5-6-15(13)23-20(14)16-7-8-18(26)25(16)17;2*1-3-10(2)18(21(28)29)24-20(27)16-9-13-12-8-11(22)4-5-14(12)23-19(13)15-6-7-17(26)25(15)16;1-3-10(2)18(21(28)29)23-20(27)16-9-13-12-8-11(25)4-5-14(12)22-19(13)15-6-7-17(26)24(15)16;5*1-2/h4-10,13,16,22-23,25,29H,3,11-12,14-15H2,1-2H3,(H,30,33)(H,34,35);5-6,9,11,16-17,19,23H,4,7-8,10H2,1-3H3,(H,24,27)(H,28,29);2*4-5,8,10,15-16,18,23H,3,6-7,9H2,1-2H3,(H,24,27)(H,28,29);4-5,8,10,15-16,18,22,25H,3,6-7,9H2,1-2H3,(H,23,27)(H,28,29);5*1-2H3/t16-,22+,23-,25-;11-,16+,17-,19-;3*10-,15+,16-,18-;;;;;/m00000...../s1.

What are the key properties of (2S,3S)-2-[[(5S,11bR)-8-bromo-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-fluoro-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-hydroxy-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-methoxy-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-3-oxo-8-phenylmethoxy-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;ethane?

(2S,3S)-2-[[(5S,11bR)-8-bromo-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-fluoro-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-hydroxy-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-methoxy-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-3-oxo-8-phenylmethoxy-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;ethane has a molecular weight of 2316.62 g/mol, XLogP of 19.18, 29 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(5S,11bR)-8-bromo-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-fluoro-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-hydroxy-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-8-methoxy-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;(2S,3S)-2-[[(5S,11bR)-3-oxo-8-phenylmethoxy-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carbonyl]amino]-3-methylpentanoic acid;ethane is sourced from PubChem (CID 159382614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).