(1E,3Z)-buta-1,3-diene-1,2,4-triamine;2-chloro-4-iodopyridine;5-[(2-chloro-4-pyridinyl)methyl]-1H-isoindole;5-[4-(1H-indazol-5-ylmethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid;1-[5-[4-(1H-indazol-5-ylmethyl)-2-pyridinyl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;1H-isoindol-5-amine;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indene-2-carboxylate

C97H88BCl2IN18O7 — CID 159571485

About (1E,3Z)-buta-1,3-diene-1,2,4-triamine;2-chloro-4-iodopyridine;5-[(2-chloro-4-pyridinyl)methyl]-1H-isoindole;5-[4-(1H-indazol-5-ylmethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid;1-[5-[4-(1H-indazol-5-ylmethyl)-2-pyridinyl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;1H-isoindol-5-amine;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indene-2-carboxylate

(1E,3Z)-buta-1,3-diene-1,2,4-triamine;2-chloro-4-iodopyridine;5-[(2-chloro-4-pyridinyl)methyl]-1H-isoindole;5-[4-(1H-indazol-5-ylmethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid;1-[5-[4-(1H-indazol-5-ylmethyl)-2-pyridinyl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;1H-isoindol-5-amine;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indene-2-carboxylate (PubChem CID 159571485) has the molecular formula C97H88BCl2IN18O7 and a molecular weight of 1826.51 g/mol. Its IUPAC name is (1E,3Z)-buta-1,3-diene-1,2,4-triamine;2-chloro-4-iodopyridine;5-[(2-chloro-4-pyridinyl)methyl]-1H-isoindole;5-[4-(1H-indazol-5-ylmethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid;1-[5-[4-(1H-indazol-5-ylmethyl)-2-pyridinyl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;1H-isoindol-5-amine;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indene-2-carboxylate.

Molecular Properties

• Compound Name: (1E,3Z)-buta-1,3-diene-1,2,4-triamine;2-chloro-4-iodopyridine;5-[(2-chloro-4-pyridinyl)methyl]-1H-isoindole;5-[4-(1H-indazol-5-ylmethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid;1-[5-[4-(1H-indazol-5-ylmethyl)-2-pyridinyl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;1H-isoindol-5-amine;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indene-2-carboxylate
• PubChem CID: 159571485
• Molecular Formula: C97H88BCl2IN18O7
• Molecular Weight: 1826.51 g/mol
• Exact Mass: 1824.56
• IUPAC Name: (1E,3Z)-buta-1,3-diene-1,2,4-triamine;2-chloro-4-iodopyridine;5-[(2-chloro-4-pyridinyl)methyl]-1H-isoindole;5-[4-(1H-indazol-5-ylmethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid;1-[5-[4-(1H-indazol-5-ylmethyl)-2-pyridinyl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;1H-isoindol-5-amine;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indene-2-carboxylate
• SMILES: COC(=O)C1=Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1.Clc1cc(Cc2ccc3c(c2)C=NC3)ccn1.Clc1cc(I)ccn1.N/C=C\C(N)=C/N.Nc1ccc2c(c1)C=NC2.O=C(Cc1ccnnc1)c1cc2cc(-c3cc(Cc4ccc5[nH]ncc5c4)ccn3)ccc2[nH]1.O=C(O)c1cc2cc(-c3cc(Cc4ccc5[nH]ncc5c4)ccn3)ccc2[nH]1
• InChI: InChI=1S/C27H20N6O.C22H16N4O2.C17H21BO4.C14H11ClN2.C8H8N2.C5H3ClIN.C4H9N3/c34-27(12-19-6-8-29-30-15-19)26-14-21-13-20(2-4-23(21)32-26)25-11-18(5-7-28-25)9-17-1-3-24-22(10-17)16-31-33-24;27-22(28)21-11-16-10-15(2-4-18(16)25-21)20-9-14(5-6-23-20)7-13-1-3-19-17(8-13)12-24-26-19;1-16(2)17(3,4)22-18(21-16)14-7-6-11-8-13(15(19)20-5)9-12(11)10-14;15-14-7-11(3-4-17-14)5-10-1-2-12-8-16-9-13(12)6-10;9-8-2-1-6-4-10-5-7(6)3-8;6-5-3-4(7)1-2-8-5;5-2-1-4(7)3-6/h1-8,10-11,13-16,32H,9,12H2,(H,31,33);1-6,8-12,25H,7H2,(H,24,26)(H,27,28);6-7,9-10H,8H2,1-5H3;1-4,6-7,9H,5,8H2;1-3,5H,4,9H2;1-3H;1-3H,5-7H2/b;;;;;;2-1-,4-3+
• InChIKey: MHWKOTKUUQHLSH-LGTHHODZSA-N
• XLogP: 17.42
• TPSA: 394.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1826.51
LogP ≤ 5	17.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-buta-1,3-diene-1,2,4-triamine;2-chloro-4-iodopyridine;5-[(2-chloro-4-pyridinyl)methyl]-1H-isoindole;5-[4-(1H-indazol-5-ylmethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid;1-[5-[4-(1H-indazol-5-ylmethyl)-2-pyridinyl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;1H-isoindol-5-amine;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indene-2-carboxylate?

The IUPAC name of (1E,3Z)-buta-1,3-diene-1,2,4-triamine;2-chloro-4-iodopyridine;5-[(2-chloro-4-pyridinyl)methyl]-1H-isoindole;5-[4-(1H-indazol-5-ylmethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid;1-[5-[4-(1H-indazol-5-ylmethyl)-2-pyridinyl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;1H-isoindol-5-amine;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indene-2-carboxylate (CID 159571485) is (1E,3Z)-buta-1,3-diene-1,2,4-triamine;2-chloro-4-iodopyridine;5-[(2-chloro-4-pyridinyl)methyl]-1H-isoindole;5-[4-(1H-indazol-5-ylmethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid;1-[5-[4-(1H-indazol-5-ylmethyl)-2-pyridinyl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;1H-isoindol-5-amine;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indene-2-carboxylate.

What is the SMILES notation for (1E,3Z)-buta-1,3-diene-1,2,4-triamine;2-chloro-4-iodopyridine;5-[(2-chloro-4-pyridinyl)methyl]-1H-isoindole;5-[4-(1H-indazol-5-ylmethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid;1-[5-[4-(1H-indazol-5-ylmethyl)-2-pyridinyl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;1H-isoindol-5-amine;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indene-2-carboxylate?

The canonical SMILES for (1E,3Z)-buta-1,3-diene-1,2,4-triamine;2-chloro-4-iodopyridine;5-[(2-chloro-4-pyridinyl)methyl]-1H-isoindole;5-[4-(1H-indazol-5-ylmethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid;1-[5-[4-(1H-indazol-5-ylmethyl)-2-pyridinyl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;1H-isoindol-5-amine;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indene-2-carboxylate is COC(=O)C1=Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1.Clc1cc(Cc2ccc3c(c2)C=NC3)ccn1.Clc1cc(I)ccn1.N/C=C\C(N)=C/N.Nc1ccc2c(c1)C=NC2.O=C(Cc1ccnnc1)c1cc2cc(-c3cc(Cc4ccc5[nH]ncc5c4)ccn3)ccc2[nH]1.O=C(O)c1cc2cc(-c3cc(Cc4ccc5[nH]ncc5c4)ccn3)ccc2[nH]1.

What is the InChIKey of (1E,3Z)-buta-1,3-diene-1,2,4-triamine;2-chloro-4-iodopyridine;5-[(2-chloro-4-pyridinyl)methyl]-1H-isoindole;5-[4-(1H-indazol-5-ylmethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid;1-[5-[4-(1H-indazol-5-ylmethyl)-2-pyridinyl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;1H-isoindol-5-amine;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indene-2-carboxylate?

The InChIKey is MHWKOTKUUQHLSH-LGTHHODZSA-N. The full InChI is InChI=1S/C27H20N6O.C22H16N4O2.C17H21BO4.C14H11ClN2.C8H8N2.C5H3ClIN.C4H9N3/c34-27(12-19-6-8-29-30-15-19)26-14-21-13-20(2-4-23(21)32-26)25-11-18(5-7-28-25)9-17-1-3-24-22(10-17)16-31-33-24;27-22(28)21-11-16-10-15(2-4-18(16)25-21)20-9-14(5-6-23-20)7-13-1-3-19-17(8-13)12-24-26-19;1-16(2)17(3,4)22-18(21-16)14-7-6-11-8-13(15(19)20-5)9-12(11)10-14;15-14-7-11(3-4-17-14)5-10-1-2-12-8-16-9-13(12)6-10;9-8-2-1-6-4-10-5-7(6)3-8;6-5-3-4(7)1-2-8-5;5-2-1-4(7)3-6/h1-8,10-11,13-16,32H,9,12H2,(H,31,33);1-6,8-12,25H,7H2,(H,24,26)(H,27,28);6-7,9-10H,8H2,1-5H3;1-4,6-7,9H,5,8H2;1-3,5H,4,9H2;1-3H;1-3H,5-7H2/b;;;;;;2-1-,4-3+.

What are the key properties of (1E,3Z)-buta-1,3-diene-1,2,4-triamine;2-chloro-4-iodopyridine;5-[(2-chloro-4-pyridinyl)methyl]-1H-isoindole;5-[4-(1H-indazol-5-ylmethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid;1-[5-[4-(1H-indazol-5-ylmethyl)-2-pyridinyl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;1H-isoindol-5-amine;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indene-2-carboxylate?

(1E,3Z)-buta-1,3-diene-1,2,4-triamine;2-chloro-4-iodopyridine;5-[(2-chloro-4-pyridinyl)methyl]-1H-isoindole;5-[4-(1H-indazol-5-ylmethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid;1-[5-[4-(1H-indazol-5-ylmethyl)-2-pyridinyl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;1H-isoindol-5-amine;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indene-2-carboxylate has a molecular weight of 1826.51 g/mol, XLogP of 17.42, 15 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,3Z)-buta-1,3-diene-1,2,4-triamine;2-chloro-4-iodopyridine;5-[(2-chloro-4-pyridinyl)methyl]-1H-isoindole;5-[4-(1H-indazol-5-ylmethyl)-2-pyridinyl]-1H-indole-2-carboxylic acid;1-[5-[4-(1H-indazol-5-ylmethyl)-2-pyridinyl]-1H-indol-2-yl]-2-pyridazin-4-ylethanone;1H-isoindol-5-amine;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indene-2-carboxylate is sourced from PubChem (CID 159571485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).