methane;N-[1-[4-[[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]indol-1-yl]ethenyl]butan-1-amine;N-[1-[4-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-1-yl]ethenyl]butan-1-amine;N-[1-[4-[(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-1-yl]ethenyl]butan-1-amine

C78H85N15O2 — CID 158324988

About methane;N-[1-[4-[[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]indol-1-yl]ethenyl]butan-1-amine;N-[1-[4-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-1-yl]ethenyl]butan-1-amine;N-[1-[4-[(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-1-yl]ethenyl]butan-1-amine

methane;N-[1-[4-[[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]indol-1-yl]ethenyl]butan-1-amine;N-[1-[4-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-1-yl]ethenyl]butan-1-amine;N-[1-[4-[(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-1-yl]ethenyl]butan-1-amine (PubChem CID 158324988) has the molecular formula C78H85N15O2 and a molecular weight of 1264.64 g/mol. Its IUPAC name is methane;N-[1-[4-[[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]indol-1-yl]ethenyl]butan-1-amine;N-[1-[4-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-1-yl]ethenyl]butan-1-amine;N-[1-[4-[(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-1-yl]ethenyl]butan-1-amine.

Molecular Properties

• Compound Name: methane;N-[1-[4-[[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]indol-1-yl]ethenyl]butan-1-amine;N-[1-[4-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-1-yl]ethenyl]butan-1-amine;N-[1-[4-[(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-1-yl]ethenyl]butan-1-amine
• PubChem CID: 158324988
• Molecular Formula: C78H85N15O2
• Molecular Weight: 1264.64 g/mol
• Exact Mass: 1263.70
• IUPAC Name: methane;N-[1-[4-[[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]indol-1-yl]ethenyl]butan-1-amine;N-[1-[4-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-1-yl]ethenyl]butan-1-amine;N-[1-[4-[(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-1-yl]ethenyl]butan-1-amine
• SMILES: C.C=C(NCCCC)n1ccc2c(Cc3c[nH]c4ncc(-c5ccncc5)cc34)cccc21.C=C(NCCCC)n1ccc2c(Cc3c[nH]c4ncc(-c5cnc(OC)nc5)cc34)cccc21.C=C(NCCCC)n1ccc2c(Cc3c[nH]c4ncc(OC)cc34)cccc21
• InChI: InChI=1S/C27H28N6O.C27H27N5.C23H26N4O.CH4/c1-4-5-10-28-18(2)33-11-9-23-19(7-6-8-25(23)33)12-21-15-30-26-24(21)13-20(14-29-26)22-16-31-27(34-3)32-17-22;1-3-4-11-29-19(2)32-14-10-24-21(6-5-7-26(24)32)15-23-18-31-27-25(23)16-22(17-30-27)20-8-12-28-13-9-20;1-4-5-10-24-16(2)27-11-9-20-17(7-6-8-22(20)27)12-18-14-25-23-21(18)13-19(28-3)15-26-23;/h6-9,11,13-17,28H,2,4-5,10,12H2,1,3H3,(H,29,30);5-10,12-14,16-18,29H,2-4,11,15H2,1H3,(H,30,31);6-9,11,13-15,24H,2,4-5,10,12H2,1,3H3,(H,25,26);1H4
• InChIKey: GPHJVLHYNTYRNM-UHFFFAOYSA-N
• XLogP: 16.95
• TPSA: 194.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1264.64
LogP ≤ 5	16.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;N-[1-[4-[[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]indol-1-yl]ethenyl]butan-1-amine;N-[1-[4-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-1-yl]ethenyl]butan-1-amine;N-[1-[4-[(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-1-yl]ethenyl]butan-1-amine?

The IUPAC name of methane;N-[1-[4-[[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]indol-1-yl]ethenyl]butan-1-amine;N-[1-[4-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-1-yl]ethenyl]butan-1-amine;N-[1-[4-[(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-1-yl]ethenyl]butan-1-amine (CID 158324988) is methane;N-[1-[4-[[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]indol-1-yl]ethenyl]butan-1-amine;N-[1-[4-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-1-yl]ethenyl]butan-1-amine;N-[1-[4-[(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-1-yl]ethenyl]butan-1-amine.

What is the SMILES notation for methane;N-[1-[4-[[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]indol-1-yl]ethenyl]butan-1-amine;N-[1-[4-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-1-yl]ethenyl]butan-1-amine;N-[1-[4-[(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-1-yl]ethenyl]butan-1-amine?

The canonical SMILES for methane;N-[1-[4-[[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]indol-1-yl]ethenyl]butan-1-amine;N-[1-[4-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-1-yl]ethenyl]butan-1-amine;N-[1-[4-[(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-1-yl]ethenyl]butan-1-amine is C.C=C(NCCCC)n1ccc2c(Cc3c[nH]c4ncc(-c5ccncc5)cc34)cccc21.C=C(NCCCC)n1ccc2c(Cc3c[nH]c4ncc(-c5cnc(OC)nc5)cc34)cccc21.C=C(NCCCC)n1ccc2c(Cc3c[nH]c4ncc(OC)cc34)cccc21.

What is the InChIKey of methane;N-[1-[4-[[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]indol-1-yl]ethenyl]butan-1-amine;N-[1-[4-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-1-yl]ethenyl]butan-1-amine;N-[1-[4-[(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-1-yl]ethenyl]butan-1-amine?

The InChIKey is GPHJVLHYNTYRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O.C27H27N5.C23H26N4O.CH4/c1-4-5-10-28-18(2)33-11-9-23-19(7-6-8-25(23)33)12-21-15-30-26-24(21)13-20(14-29-26)22-16-31-27(34-3)32-17-22;1-3-4-11-29-19(2)32-14-10-24-21(6-5-7-26(24)32)15-23-18-31-27-25(23)16-22(17-30-27)20-8-12-28-13-9-20;1-4-5-10-24-16(2)27-11-9-20-17(7-6-8-22(20)27)12-18-14-25-23-21(18)13-19(28-3)15-26-23;/h6-9,11,13-17,28H,2,4-5,10,12H2,1,3H3,(H,29,30);5-10,12-14,16-18,29H,2-4,11,15H2,1H3,(H,30,31);6-9,11,13-15,24H,2,4-5,10,12H2,1,3H3,(H,25,26);1H4.

What are the key properties of methane;N-[1-[4-[[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]indol-1-yl]ethenyl]butan-1-amine;N-[1-[4-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-1-yl]ethenyl]butan-1-amine;N-[1-[4-[(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-1-yl]ethenyl]butan-1-amine?

methane;N-[1-[4-[[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]indol-1-yl]ethenyl]butan-1-amine;N-[1-[4-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-1-yl]ethenyl]butan-1-amine;N-[1-[4-[(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-1-yl]ethenyl]butan-1-amine has a molecular weight of 1264.64 g/mol, XLogP of 16.95, 25 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methane;N-[1-[4-[[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]indol-1-yl]ethenyl]butan-1-amine;N-[1-[4-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-1-yl]ethenyl]butan-1-amine;N-[1-[4-[(5-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-1-yl]ethenyl]butan-1-amine is sourced from PubChem (CID 158324988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).