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

C34H28F3N5O3 — CID 46190725

IUPAC9-(5-hydroxy-1H-indol-2-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESCCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cc7cc(O)ccc7[nH]6)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H28F3N5O3/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/h3-10,15-19,39,43H,2,11-14H2,1H3
InChIKeyDTEWJJAWSKZYSN-UHFFFAOYSA-N
MW611.62 g/mol
LogP6.47
Rot. Bonds4

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

9-(5-hydroxy-1H-indol-2-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 46190725) has the molecular formula C34H28F3N5O3 and a molecular weight of 611.62 g/mol. Its IUPAC name is 9-(5-hydroxy-1H-indol-2-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-(5-hydroxy-1H-indol-2-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
PubChem CID46190725
Molecular FormulaC34H28F3N5O3
Molecular Weight611.62 g/mol
Exact Mass611.21
IUPAC Name9-(5-hydroxy-1H-indol-2-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESCCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cc7cc(O)ccc7[nH]6)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C34H28F3N5O3/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/h3-10,15-19,39,43H,2,11-14H2,1H3
InChIKeyDTEWJJAWSKZYSN-UHFFFAOYSA-N
XLogP6.47
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.62
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(5-hydroxy-1H-indol-2-yl)-1-[4-(4-propanoylpiperazin-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-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (CID 46190725) is 9-(5-hydroxy-1H-indol-2-yl)-1-[4-(4-propanoylpiperazin-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-propanoylpiperazin-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-propanoylpiperazin-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-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The InChIKey is DTEWJJAWSKZYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F3N5O3/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/h3-10,15-19,39,43H,2,11-14H2,1H3.
What are the key properties of 9-(5-hydroxy-1H-indol-2-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
9-(5-hydroxy-1H-indol-2-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 611.62 g/mol, XLogP of 6.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-hydroxy-1H-indol-2-yl)-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 46190725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).