[1-(3-tert-butyl-5,6,8-trifluoro-1-methylpyrazolo[5,4-b]quinolin-7-yl)indol-3-yl]methanol

C24H21F3N4O — CID 990598

IUPAC[1-(3-tert-butyl-5,6,8-trifluoro-1-methylpyrazolo[5,4-b]quinolin-7-yl)indol-3-yl]methanol
SMILESCn1nc(C(C)(C)C)c2cc3c(F)c(F)c(-n4cc(CO)c5ccccc54)c(F)c3nc21
InChIInChI=1S/C24H21F3N4O/c1-24(2,3)22-15-9-14-17(25)18(26)21(19(27)20(14)28-23(15)30(4)29-22)31-10-12(11-32)13-7-5-6-8-16(13)31/h5-10,32H,11H2,1-4H3
InChIKeyPOYPDRPEOQOBRL-UHFFFAOYSA-N
MW438.45 g/mol
LogP5.27
Rot. Bonds2

About [1-(3-tert-butyl-5,6,8-trifluoro-1-methylpyrazolo[5,4-b]quinolin-7-yl)indol-3-yl]methanol

[1-(3-tert-butyl-5,6,8-trifluoro-1-methylpyrazolo[5,4-b]quinolin-7-yl)indol-3-yl]methanol (PubChem CID 990598) has the molecular formula C24H21F3N4O and a molecular weight of 438.45 g/mol. Its IUPAC name is [1-(3-tert-butyl-5,6,8-trifluoro-1-methylpyrazolo[5,4-b]quinolin-7-yl)indol-3-yl]methanol.

Molecular Properties

Compound Name[1-(3-tert-butyl-5,6,8-trifluoro-1-methylpyrazolo[5,4-b]quinolin-7-yl)indol-3-yl]methanol
PubChem CID990598
Molecular FormulaC24H21F3N4O
Molecular Weight438.45 g/mol
Exact Mass438.17
IUPAC Name[1-(3-tert-butyl-5,6,8-trifluoro-1-methylpyrazolo[5,4-b]quinolin-7-yl)indol-3-yl]methanol
SMILESCn1nc(C(C)(C)C)c2cc3c(F)c(F)c(-n4cc(CO)c5ccccc54)c(F)c3nc21
InChIInChI=1S/C24H21F3N4O/c1-24(2,3)22-15-9-14-17(25)18(26)21(19(27)20(14)28-23(15)30(4)29-22)31-10-12(11-32)13-7-5-6-8-16(13)31/h5-10,32H,11H2,1-4H3
InChIKeyPOYPDRPEOQOBRL-UHFFFAOYSA-N
XLogP5.27
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.45
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(3-tert-butyl-5,6,8-trifluoro-1-methylpyrazolo[5,4-b]quinolin-7-yl)indol-3-yl]methanol?
The IUPAC name of [1-(3-tert-butyl-5,6,8-trifluoro-1-methylpyrazolo[5,4-b]quinolin-7-yl)indol-3-yl]methanol (CID 990598) is [1-(3-tert-butyl-5,6,8-trifluoro-1-methylpyrazolo[5,4-b]quinolin-7-yl)indol-3-yl]methanol.
What is the SMILES notation for [1-(3-tert-butyl-5,6,8-trifluoro-1-methylpyrazolo[5,4-b]quinolin-7-yl)indol-3-yl]methanol?
The canonical SMILES for [1-(3-tert-butyl-5,6,8-trifluoro-1-methylpyrazolo[5,4-b]quinolin-7-yl)indol-3-yl]methanol is Cn1nc(C(C)(C)C)c2cc3c(F)c(F)c(-n4cc(CO)c5ccccc54)c(F)c3nc21.
What is the InChIKey of [1-(3-tert-butyl-5,6,8-trifluoro-1-methylpyrazolo[5,4-b]quinolin-7-yl)indol-3-yl]methanol?
The InChIKey is POYPDRPEOQOBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O/c1-24(2,3)22-15-9-14-17(25)18(26)21(19(27)20(14)28-23(15)30(4)29-22)31-10-12(11-32)13-7-5-6-8-16(13)31/h5-10,32H,11H2,1-4H3.
What are the key properties of [1-(3-tert-butyl-5,6,8-trifluoro-1-methylpyrazolo[5,4-b]quinolin-7-yl)indol-3-yl]methanol?
[1-(3-tert-butyl-5,6,8-trifluoro-1-methylpyrazolo[5,4-b]quinolin-7-yl)indol-3-yl]methanol has a molecular weight of 438.45 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-tert-butyl-5,6,8-trifluoro-1-methylpyrazolo[5,4-b]quinolin-7-yl)indol-3-yl]methanol is sourced from PubChem (CID 990598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).