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

C34H40FN7O4 — CID 177170863

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

1-[5-[7-fluoro-2-[4-[(2S)-2-hydroxybutyl]piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177170863) has the molecular formula C34H40FN7O4 and a molecular weight of 629.74 g/mol. Its IUPAC name is 1-[5-[7-fluoro-2-[4-[(2S)-2-hydroxybutyl]piperazine-1-carbonyl]-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-[7-fluoro-2-[4-[(2S)-2-hydroxybutyl]piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
• PubChem CID: 177170863
• Molecular Formula: C34H40FN7O4
• Molecular Weight: 629.74 g/mol
• Exact Mass: 629.31
• IUPAC Name: 1-[5-[7-fluoro-2-[4-[(2S)-2-hydroxybutyl]piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
• SMILES: CC[C@H](O)CN1CCN(C(=O)c2cc3c(-c4ccccc4OC)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1
• InChI: InChI=1S/C34H40FN7O4/c1-3-24(43)22-39-15-17-40(18-16-39)34(45)29-20-28-27(25-8-4-5-9-30(25)46-2)19-26(32(35)33(28)37-29)23-7-6-12-41(21-23)31(44)10-13-42-14-11-36-38-42/h4-5,7-9,11,14,19-20,24,37,43H,3,6,10,12-13,15-18,21-22H2,1-2H3/t24-/m0/s1
• InChIKey: JTFHXWYSZLGCLA-DEOSSOPVSA-N
• XLogP: 3.81
• TPSA: 119.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.74
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-fluoro-2-[4-[(2S)-2-hydroxybutyl]piperazine-1-carbonyl]-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-[7-fluoro-2-[4-[(2S)-2-hydroxybutyl]piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177170863) is 1-[5-[7-fluoro-2-[4-[(2S)-2-hydroxybutyl]piperazine-1-carbonyl]-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-[7-fluoro-2-[4-[(2S)-2-hydroxybutyl]piperazine-1-carbonyl]-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-[7-fluoro-2-[4-[(2S)-2-hydroxybutyl]piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is CC[C@H](O)CN1CCN(C(=O)c2cc3c(-c4ccccc4OC)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1.

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

The InChIKey is JTFHXWYSZLGCLA-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H40FN7O4/c1-3-24(43)22-39-15-17-40(18-16-39)34(45)29-20-28-27(25-8-4-5-9-30(25)46-2)19-26(32(35)33(28)37-29)23-7-6-12-41(21-23)31(44)10-13-42-14-11-36-38-42/h4-5,7-9,11,14,19-20,24,37,43H,3,6,10,12-13,15-18,21-22H2,1-2H3/t24-/m0/s1.

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

1-[5-[7-fluoro-2-[4-[(2S)-2-hydroxybutyl]piperazine-1-carbonyl]-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 629.74 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[7-fluoro-2-[4-[(2S)-2-hydroxybutyl]piperazine-1-carbonyl]-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 177170863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).