9'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one

C40H26F4N2O3 — CID 169207739

IUPAC9'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one
SMILESCc1cnccc1-c1ccc2c(c1)C(C)(C)CN2c1ccc2c(c1)Oc1ccc3ccccc3c1C21OC(=O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C40H26F4N2O3/c1-20-18-45-15-14-24(20)22-8-12-28-27(16-22)39(2,3)19-46(28)23-10-11-26-30(17-23)48-29-13-9-21-6-4-5-7-25(21)32(29)40(26)33-31(38(47)49-40)34(41)36(43)37(44)35(33)42/h4-18H,19H2,1-3H3
InChIKeyQNUKXAVZWKUUSP-UHFFFAOYSA-N
MW658.65 g/mol
LogP9.76
Rot. Bonds2

About 9'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one

9'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one (PubChem CID 169207739) has the molecular formula C40H26F4N2O3 and a molecular weight of 658.65 g/mol. Its IUPAC name is 9'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one.

Molecular Properties

Compound Name9'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one
PubChem CID169207739
Molecular FormulaC40H26F4N2O3
Molecular Weight658.65 g/mol
Exact Mass658.19
IUPAC Name9'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one
SMILESCc1cnccc1-c1ccc2c(c1)C(C)(C)CN2c1ccc2c(c1)Oc1ccc3ccccc3c1C21OC(=O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C40H26F4N2O3/c1-20-18-45-15-14-24(20)22-8-12-28-27(16-22)39(2,3)19-46(28)23-10-11-26-30(17-23)48-29-13-9-21-6-4-5-7-25(21)32(29)40(26)33-31(38(47)49-40)34(41)36(43)37(44)35(33)42/h4-18H,19H2,1-3H3
InChIKeyQNUKXAVZWKUUSP-UHFFFAOYSA-N
XLogP9.76
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.65
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one?
The IUPAC name of 9'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one (CID 169207739) is 9'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one.
What is the SMILES notation for 9'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one?
The canonical SMILES for 9'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one is Cc1cnccc1-c1ccc2c(c1)C(C)(C)CN2c1ccc2c(c1)Oc1ccc3ccccc3c1C21OC(=O)c2c(F)c(F)c(F)c(F)c21.
What is the InChIKey of 9'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one?
The InChIKey is QNUKXAVZWKUUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26F4N2O3/c1-20-18-45-15-14-24(20)22-8-12-28-27(16-22)39(2,3)19-46(28)23-10-11-26-30(17-23)48-29-13-9-21-6-4-5-7-25(21)32(29)40(26)33-31(38(47)49-40)34(41)36(43)37(44)35(33)42/h4-18H,19H2,1-3H3.
What are the key properties of 9'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one?
9'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one has a molecular weight of 658.65 g/mol, XLogP of 9.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one is sourced from PubChem (CID 169207739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).