acetic acid;ethyl (3S)-3-(6-bromoindazol-2-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-[6-[(E)-4-hydroxypent-1-enyl]indazol-2-yl]-3-(6-methoxy-3-pyridinyl)propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]indazol-2-yl]propanoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indazol-2-yl]propanoic acid;palladium;pent-4-en-2-ol

C104H121BrN16O18Pd — CID 157416105

About acetic acid;ethyl (3S)-3-(6-bromoindazol-2-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-[6-[(E)-4-hydroxypent-1-enyl]indazol-2-yl]-3-(6-methoxy-3-pyridinyl)propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]indazol-2-yl]propanoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indazol-2-yl]propanoic acid;palladium;pent-4-en-2-ol

acetic acid;ethyl (3S)-3-(6-bromoindazol-2-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-[6-[(E)-4-hydroxypent-1-enyl]indazol-2-yl]-3-(6-methoxy-3-pyridinyl)propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]indazol-2-yl]propanoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indazol-2-yl]propanoic acid;palladium;pent-4-en-2-ol (PubChem CID 157416105) has the molecular formula C104H121BrN16O18Pd and a molecular weight of 2069.53 g/mol. Its IUPAC name is acetic acid;ethyl (3S)-3-(6-bromoindazol-2-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-[6-[(E)-4-hydroxypent-1-enyl]indazol-2-yl]-3-(6-methoxy-3-pyridinyl)propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]indazol-2-yl]propanoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indazol-2-yl]propanoic acid;palladium;pent-4-en-2-ol.

Molecular Properties

• Compound Name: acetic acid;ethyl (3S)-3-(6-bromoindazol-2-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-[6-[(E)-4-hydroxypent-1-enyl]indazol-2-yl]-3-(6-methoxy-3-pyridinyl)propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]indazol-2-yl]propanoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indazol-2-yl]propanoic acid;palladium;pent-4-en-2-ol
• PubChem CID: 157416105
• Molecular Formula: C104H121BrN16O18Pd
• Molecular Weight: 2069.53 g/mol
• Exact Mass: 2066.73
• IUPAC Name: acetic acid;ethyl (3S)-3-(6-bromoindazol-2-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-[6-[(E)-4-hydroxypent-1-enyl]indazol-2-yl]-3-(6-methoxy-3-pyridinyl)propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]indazol-2-yl]propanoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indazol-2-yl]propanoic acid;palladium;pent-4-en-2-ol
• SMILES: C=CCC(C)O.CC(=O)O.CC(=O)O.CCOC(=O)C[C@@H](c1ccc(OC)nc1)n1cc2ccc(/C=C/CC(C)O)cc2n1.CCOC(=O)C[C@@H](c1ccc(OC)nc1)n1cc2ccc(Br)cc2n1.COc1ccc([C@H](CC(=O)O)n2cc3ccc(CCCc4ccc5c(n4)NCCC5)cc3n2)cn1.COc1ccc([C@H](CC(=O)O)n2cc3ccc(CCc4cc5c(nc4C)NCCC5)cc3n2)cn1.[Pd]
• InChI: InChI=1S/2C27H29N5O3.C23H27N3O4.C18H18BrN3O3.C5H10O.2C2H4O2.Pd/c1-17-19(13-20-4-3-11-28-27(20)30-17)7-5-18-6-8-22-16-32(31-23(22)12-18)24(14-26(33)34)21-9-10-25(35-2)29-15-21;1-35-25-12-10-20(16-29-25)24(15-26(33)34)32-17-21-8-7-18(14-23(21)31-32)4-2-6-22-11-9-19-5-3-13-28-27(19)30-22;1-4-30-23(28)13-21(18-10-11-22(29-3)24-14-18)26-15-19-9-8-17(12-20(19)25-26)7-5-6-16(2)27;1-3-25-18(23)9-16(12-5-7-17(24-2)20-10-12)22-11-13-4-6-14(19)8-15(13)21-22;1-3-4-5(2)6;2*1-2(3)4;/h6,8-10,12-13,15-16,24H,3-5,7,11,14H2,1-2H3,(H,28,30)(H,33,34);7-12,14,16-17,24H,2-6,13,15H2,1H3,(H,28,30)(H,33,34);5,7-12,14-16,21,27H,4,6,13H2,1-3H3;4-8,10-11,16H,3,9H2,1-2H3;3,5-6H,1,4H2,2H3;2*1H3,(H,3,4);/b;;7-5+;;;;;/t2*24-;16?,21-;16-;;;;/m0000..../s1
• InChIKey: WKKHSSYOYIJWPL-YCXWPBOQSA-N
• XLogP: 17.42
• TPSA: 451.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 34
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2069.53
LogP ≤ 5	17.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethyl (3S)-3-(6-bromoindazol-2-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-[6-[(E)-4-hydroxypent-1-enyl]indazol-2-yl]-3-(6-methoxy-3-pyridinyl)propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]indazol-2-yl]propanoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indazol-2-yl]propanoic acid;palladium;pent-4-en-2-ol?

The IUPAC name of acetic acid;ethyl (3S)-3-(6-bromoindazol-2-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-[6-[(E)-4-hydroxypent-1-enyl]indazol-2-yl]-3-(6-methoxy-3-pyridinyl)propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]indazol-2-yl]propanoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indazol-2-yl]propanoic acid;palladium;pent-4-en-2-ol (CID 157416105) is acetic acid;ethyl (3S)-3-(6-bromoindazol-2-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-[6-[(E)-4-hydroxypent-1-enyl]indazol-2-yl]-3-(6-methoxy-3-pyridinyl)propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]indazol-2-yl]propanoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indazol-2-yl]propanoic acid;palladium;pent-4-en-2-ol.

What is the SMILES notation for acetic acid;ethyl (3S)-3-(6-bromoindazol-2-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-[6-[(E)-4-hydroxypent-1-enyl]indazol-2-yl]-3-(6-methoxy-3-pyridinyl)propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]indazol-2-yl]propanoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indazol-2-yl]propanoic acid;palladium;pent-4-en-2-ol?

The canonical SMILES for acetic acid;ethyl (3S)-3-(6-bromoindazol-2-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-[6-[(E)-4-hydroxypent-1-enyl]indazol-2-yl]-3-(6-methoxy-3-pyridinyl)propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]indazol-2-yl]propanoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indazol-2-yl]propanoic acid;palladium;pent-4-en-2-ol is C=CCC(C)O.CC(=O)O.CC(=O)O.CCOC(=O)C[C@@H](c1ccc(OC)nc1)n1cc2ccc(/C=C/CC(C)O)cc2n1.CCOC(=O)C[C@@H](c1ccc(OC)nc1)n1cc2ccc(Br)cc2n1.COc1ccc([C@H](CC(=O)O)n2cc3ccc(CCCc4ccc5c(n4)NCCC5)cc3n2)cn1.COc1ccc([C@H](CC(=O)O)n2cc3ccc(CCc4cc5c(nc4C)NCCC5)cc3n2)cn1.[Pd].

What is the InChIKey of acetic acid;ethyl (3S)-3-(6-bromoindazol-2-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-[6-[(E)-4-hydroxypent-1-enyl]indazol-2-yl]-3-(6-methoxy-3-pyridinyl)propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]indazol-2-yl]propanoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indazol-2-yl]propanoic acid;palladium;pent-4-en-2-ol?

The InChIKey is WKKHSSYOYIJWPL-YCXWPBOQSA-N. The full InChI is InChI=1S/2C27H29N5O3.C23H27N3O4.C18H18BrN3O3.C5H10O.2C2H4O2.Pd/c1-17-19(13-20-4-3-11-28-27(20)30-17)7-5-18-6-8-22-16-32(31-23(22)12-18)24(14-26(33)34)21-9-10-25(35-2)29-15-21;1-35-25-12-10-20(16-29-25)24(15-26(33)34)32-17-21-8-7-18(14-23(21)31-32)4-2-6-22-11-9-19-5-3-13-28-27(19)30-22;1-4-30-23(28)13-21(18-10-11-22(29-3)24-14-18)26-15-19-9-8-17(12-20(19)25-26)7-5-6-16(2)27;1-3-25-18(23)9-16(12-5-7-17(24-2)20-10-12)22-11-13-4-6-14(19)8-15(13)21-22;1-3-4-5(2)6;2*1-2(3)4;/h6,8-10,12-13,15-16,24H,3-5,7,11,14H2,1-2H3,(H,28,30)(H,33,34);7-12,14,16-17,24H,2-6,13,15H2,1H3,(H,28,30)(H,33,34);5,7-12,14-16,21,27H,4,6,13H2,1-3H3;4-8,10-11,16H,3,9H2,1-2H3;3,5-6H,1,4H2,2H3;2*1H3,(H,3,4);/b;;7-5+;;;;;/t2*24-;16?,21-;16-;;;;/m0000..../s1.

What are the key properties of acetic acid;ethyl (3S)-3-(6-bromoindazol-2-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-[6-[(E)-4-hydroxypent-1-enyl]indazol-2-yl]-3-(6-methoxy-3-pyridinyl)propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]indazol-2-yl]propanoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indazol-2-yl]propanoic acid;palladium;pent-4-en-2-ol?

acetic acid;ethyl (3S)-3-(6-bromoindazol-2-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-[6-[(E)-4-hydroxypent-1-enyl]indazol-2-yl]-3-(6-methoxy-3-pyridinyl)propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]indazol-2-yl]propanoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indazol-2-yl]propanoic acid;palladium;pent-4-en-2-ol has a molecular weight of 2069.53 g/mol, XLogP of 17.42, 34 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;ethyl (3S)-3-(6-bromoindazol-2-yl)-3-(6-methoxy-3-pyridinyl)propanoate;ethyl (3S)-3-[6-[(E)-4-hydroxypent-1-enyl]indazol-2-yl]-3-(6-methoxy-3-pyridinyl)propanoate;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[2-(2-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)ethyl]indazol-2-yl]propanoic acid;(3S)-3-(6-methoxy-3-pyridinyl)-3-[6-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]indazol-2-yl]propanoic acid;palladium;pent-4-en-2-ol is sourced from PubChem (CID 157416105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).