1-[5-[2-[4-(ethylamino)piperidine-1-carbonyl]-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

C33H38FN7O3 — CID 177171860

About 1-[5-[2-[4-(ethylamino)piperidine-1-carbonyl]-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

1-[5-[2-[4-(ethylamino)piperidine-1-carbonyl]-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177171860) has the molecular formula C33H38FN7O3 and a molecular weight of 599.71 g/mol. Its IUPAC name is 1-[5-[2-[4-(ethylamino)piperidine-1-carbonyl]-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[5-[2-[4-(ethylamino)piperidine-1-carbonyl]-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
• PubChem CID: 177171860
• Molecular Formula: C33H38FN7O3
• Molecular Weight: 599.71 g/mol
• Exact Mass: 599.30
• IUPAC Name: 1-[5-[2-[4-(ethylamino)piperidine-1-carbonyl]-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
• SMILES: CCNC1CCN(C(=O)c2cc3c(-c4ccccc4OC)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1
• InChI: InChI=1S/C33H38FN7O3/c1-3-35-23-10-15-39(16-11-23)33(43)28-20-27-26(24-8-4-5-9-29(24)44-2)19-25(31(34)32(27)37-28)22-7-6-14-40(21-22)30(42)12-17-41-18-13-36-38-41/h4-5,7-9,13,18-20,23,35,37H,3,6,10-12,14-17,21H2,1-2H3
• InChIKey: NWBHCYAYILSBGR-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 108.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.71
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-(ethylamino)piperidine-1-carbonyl]-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

The IUPAC name of 1-[5-[2-[4-(ethylamino)piperidine-1-carbonyl]-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177171860) is 1-[5-[2-[4-(ethylamino)piperidine-1-carbonyl]-7-fluoro-4-(2-methoxyphenyl)-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-[2-[4-(ethylamino)piperidine-1-carbonyl]-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

The canonical SMILES for 1-[5-[2-[4-(ethylamino)piperidine-1-carbonyl]-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is CCNC1CCN(C(=O)c2cc3c(-c4ccccc4OC)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1.

What is the InChIKey of 1-[5-[2-[4-(ethylamino)piperidine-1-carbonyl]-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

The InChIKey is NWBHCYAYILSBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN7O3/c1-3-35-23-10-15-39(16-11-23)33(43)28-20-27-26(24-8-4-5-9-29(24)44-2)19-25(31(34)32(27)37-28)22-7-6-14-40(21-22)30(42)12-17-41-18-13-36-38-41/h4-5,7-9,13,18-20,23,35,37H,3,6,10-12,14-17,21H2,1-2H3.

What are the key properties of 1-[5-[2-[4-(ethylamino)piperidine-1-carbonyl]-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

1-[5-[2-[4-(ethylamino)piperidine-1-carbonyl]-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 599.71 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[4-(ethylamino)piperidine-1-carbonyl]-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 177171860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).