9-(5-hydroxy-1H-indol-2-yl)-1-[4-[4-(1-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

C34H30F3N5O3 — CID 123629322

About 9-(5-hydroxy-1H-indol-2-yl)-1-[4-[4-(1-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

9-(5-hydroxy-1H-indol-2-yl)-1-[4-[4-(1-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 123629322) has the molecular formula C34H30F3N5O3 and a molecular weight of 613.64 g/mol. Its IUPAC name is 9-(5-hydroxy-1H-indol-2-yl)-1-[4-[4-(1-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

• Compound Name: 9-(5-hydroxy-1H-indol-2-yl)-1-[4-[4-(1-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
• PubChem CID: 123629322
• Molecular Formula: C34H30F3N5O3
• Molecular Weight: 613.64 g/mol
• Exact Mass: 613.23
• IUPAC Name: 9-(5-hydroxy-1H-indol-2-yl)-1-[4-[4-(1-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
• SMILES: CCC(O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cc7cc(O)ccc7[nH]6)cc5c43)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C34H30F3N5O3/c1-2-31(44)41-13-11-40(12-14-41)30-9-5-23(18-26(30)34(35,36)37)42-32(45)10-4-21-19-38-28-7-3-20(16-25(28)33(21)42)29-17-22-15-24(43)6-8-27(22)39-29/h3-10,15-19,31,39,43-44H,2,11-14H2,1H3
• InChIKey: JXGRCBHBMYVMHC-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 97.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.64
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(5-hydroxy-1H-indol-2-yl)-1-[4-[4-(1-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?

The IUPAC name of 9-(5-hydroxy-1H-indol-2-yl)-1-[4-[4-(1-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (CID 123629322) is 9-(5-hydroxy-1H-indol-2-yl)-1-[4-[4-(1-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

What is the SMILES notation for 9-(5-hydroxy-1H-indol-2-yl)-1-[4-[4-(1-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?

The canonical SMILES for 9-(5-hydroxy-1H-indol-2-yl)-1-[4-[4-(1-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is CCC(O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cc7cc(O)ccc7[nH]6)cc5c43)cc2C(F)(F)F)CC1.

What is the InChIKey of 9-(5-hydroxy-1H-indol-2-yl)-1-[4-[4-(1-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?

The InChIKey is JXGRCBHBMYVMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N5O3/c1-2-31(44)41-13-11-40(12-14-41)30-9-5-23(18-26(30)34(35,36)37)42-32(45)10-4-21-19-38-28-7-3-20(16-25(28)33(21)42)29-17-22-15-24(43)6-8-27(22)39-29/h3-10,15-19,31,39,43-44H,2,11-14H2,1H3.

What are the key properties of 9-(5-hydroxy-1H-indol-2-yl)-1-[4-[4-(1-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?

9-(5-hydroxy-1H-indol-2-yl)-1-[4-[4-(1-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 613.64 g/mol, XLogP of 6.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(5-hydroxy-1H-indol-2-yl)-1-[4-[4-(1-hydroxypropyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 123629322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).