1-[5-[4-[(E)-2-cyclohexylethenyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

C37H42F2N8O3 — CID 177171636

About 1-[5-[4-[(E)-2-cyclohexylethenyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

1-[5-[4-[(E)-2-cyclohexylethenyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177171636) has the molecular formula C37H42F2N8O3 and a molecular weight of 684.79 g/mol. Its IUPAC name is 1-[5-[4-[(E)-2-cyclohexylethenyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[5-[4-[(E)-2-cyclohexylethenyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
• PubChem CID: 177171636
• Molecular Formula: C37H42F2N8O3
• Molecular Weight: 684.79 g/mol
• Exact Mass: 684.33
• IUPAC Name: 1-[5-[4-[(E)-2-cyclohexylethenyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
• SMILES: COc1cc(F)cnc1N1CCN(C(=O)c2cc3c(/C=C/C4CCCCC4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1
• InChI: InChI=1S/C37H42F2N8O3/c1-50-32-21-28(38)23-40-36(32)44-16-18-45(19-17-44)37(49)31-22-30-26(10-9-25-6-3-2-4-7-25)20-29(34(39)35(30)42-31)27-8-5-13-46(24-27)33(48)11-14-47-15-12-41-43-47/h8-10,12,15,20-23,25,42H,2-7,11,13-14,16-19,24H2,1H3/b10-9+
• InChIKey: ZTQFFJODSHULJR-MDZDMXLPSA-N
• XLogP: 5.70
• TPSA: 112.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.79
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(E)-2-cyclohexylethenyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

The IUPAC name of 1-[5-[4-[(E)-2-cyclohexylethenyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177171636) is 1-[5-[4-[(E)-2-cyclohexylethenyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

What is the SMILES notation for 1-[5-[4-[(E)-2-cyclohexylethenyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

The canonical SMILES for 1-[5-[4-[(E)-2-cyclohexylethenyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is COc1cc(F)cnc1N1CCN(C(=O)c2cc3c(/C=C/C4CCCCC4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1.

What is the InChIKey of 1-[5-[4-[(E)-2-cyclohexylethenyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

The InChIKey is ZTQFFJODSHULJR-MDZDMXLPSA-N. The full InChI is InChI=1S/C37H42F2N8O3/c1-50-32-21-28(38)23-40-36(32)44-16-18-45(19-17-44)37(49)31-22-30-26(10-9-25-6-3-2-4-7-25)20-29(34(39)35(30)42-31)27-8-5-13-46(24-27)33(48)11-14-47-15-12-41-43-47/h8-10,12,15,20-23,25,42H,2-7,11,13-14,16-19,24H2,1H3/b10-9+.

What are the key properties of 1-[5-[4-[(E)-2-cyclohexylethenyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

1-[5-[4-[(E)-2-cyclohexylethenyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 684.79 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[(E)-2-cyclohexylethenyl]-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 177171636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).