10'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one

C40H26F4N2O3 — CID 169207722

IUPAC10'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
SMILESCc1cnccc1-c1ccc2c(c1)C(C)(C)CN2c1ccc2c(c1)Oc1c(ccc3ccccc13)C21OC(=O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C40H26F4N2O3/c1-20-18-45-15-14-24(20)22-9-13-29-28(16-22)39(2,3)19-46(29)23-10-12-26-30(17-23)48-37-25-7-5-4-6-21(25)8-11-27(37)40(26)32-31(38(47)49-40)33(41)35(43)36(44)34(32)42/h4-18H,19H2,1-3H3
InChIKeyLEOLUEAMXZWROL-UHFFFAOYSA-N
MW658.65 g/mol
LogP9.76
Rot. Bonds2

About 10'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one

10'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one (PubChem CID 169207722) has the molecular formula C40H26F4N2O3 and a molecular weight of 658.65 g/mol. Its IUPAC name is 10'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one.

Molecular Properties

Compound Name10'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
PubChem CID169207722
Molecular FormulaC40H26F4N2O3
Molecular Weight658.65 g/mol
Exact Mass658.19
IUPAC Name10'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
SMILESCc1cnccc1-c1ccc2c(c1)C(C)(C)CN2c1ccc2c(c1)Oc1c(ccc3ccccc13)C21OC(=O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C40H26F4N2O3/c1-20-18-45-15-14-24(20)22-9-13-29-28(16-22)39(2,3)19-46(29)23-10-12-26-30(17-23)48-37-25-7-5-4-6-21(25)8-11-27(37)40(26)32-31(38(47)49-40)33(41)35(43)36(44)34(32)42/h4-18H,19H2,1-3H3
InChIKeyLEOLUEAMXZWROL-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 10'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one?
The IUPAC name of 10'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one (CID 169207722) is 10'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one.
What is the SMILES notation for 10'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one?
The canonical SMILES for 10'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one is Cc1cnccc1-c1ccc2c(c1)C(C)(C)CN2c1ccc2c(c1)Oc1c(ccc3ccccc13)C21OC(=O)c2c(F)c(F)c(F)c(F)c21.
What is the InChIKey of 10'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one?
The InChIKey is LEOLUEAMXZWROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26F4N2O3/c1-20-18-45-15-14-24(20)22-9-13-29-28(16-22)39(2,3)19-46(29)23-10-12-26-30(17-23)48-37-25-7-5-4-6-21(25)8-11-27(37)40(26)32-31(38(47)49-40)33(41)35(43)36(44)34(32)42/h4-18H,19H2,1-3H3.
What are the key properties of 10'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one?
10'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,7'-benzo[c]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 10'-[3,3-dimethyl-5-(3-methyl-4-pyridinyl)-2H-indol-1-yl]-4,5,6,7-tetrafluorospiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one is sourced from PubChem (CID 169207722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).