ethyl 6-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]indolizine-2-carboxylate

C41H41FN8O5 — CID 177170272

About ethyl 6-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]indolizine-2-carboxylate

ethyl 6-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]indolizine-2-carboxylate (PubChem CID 177170272) has the molecular formula C41H41FN8O5 and a molecular weight of 744.83 g/mol. Its IUPAC name is ethyl 6-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]indolizine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]indolizine-2-carboxylate
• PubChem CID: 177170272
• Molecular Formula: C41H41FN8O5
• Molecular Weight: 744.83 g/mol
• Exact Mass: 744.32
• IUPAC Name: ethyl 6-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]indolizine-2-carboxylate
• SMILES: CCOC(=O)c1cc2ccc(N3CCN(C(=O)c4cc5c(-c6ccccc6OC)cc(C6=CCCN(C(=O)CCn7ccnn7)C6)c(F)c5[nH]4)CC3)cn2c1
• InChI: InChI=1S/C41H41FN8O5/c1-3-55-41(53)28-21-29-10-11-30(26-49(29)25-28)46-17-19-47(20-18-46)40(52)35-23-34-33(31-8-4-5-9-36(31)54-2)22-32(38(42)39(34)44-35)27-7-6-14-48(24-27)37(51)12-15-50-16-13-43-45-50/h4-5,7-11,13,16,21-23,25-26,44H,3,6,12,14-15,17-20,24H2,1-2H3
• InChIKey: AXAKXHIDIZSAFR-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 130.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.83
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]indolizine-2-carboxylate?

The IUPAC name of ethyl 6-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]indolizine-2-carboxylate (CID 177170272) is ethyl 6-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]indolizine-2-carboxylate.

What is the SMILES notation for ethyl 6-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]indolizine-2-carboxylate?

The canonical SMILES for ethyl 6-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]indolizine-2-carboxylate is CCOC(=O)c1cc2ccc(N3CCN(C(=O)c4cc5c(-c6ccccc6OC)cc(C6=CCCN(C(=O)CCn7ccnn7)C6)c(F)c5[nH]4)CC3)cn2c1.

What is the InChIKey of ethyl 6-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]indolizine-2-carboxylate?

The InChIKey is AXAKXHIDIZSAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41FN8O5/c1-3-55-41(53)28-21-29-10-11-30(26-49(29)25-28)46-17-19-47(20-18-46)40(52)35-23-34-33(31-8-4-5-9-36(31)54-2)22-32(38(42)39(34)44-35)27-7-6-14-48(24-27)37(51)12-15-50-16-13-43-45-50/h4-5,7-11,13,16,21-23,25-26,44H,3,6,12,14-15,17-20,24H2,1-2H3.

What are the key properties of ethyl 6-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]indolizine-2-carboxylate?

ethyl 6-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]indolizine-2-carboxylate has a molecular weight of 744.83 g/mol, XLogP of 5.67, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]indolizine-2-carboxylate is sourced from PubChem (CID 177170272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).