3-hydroxy-4-[2-methyl-1-(3-methylheptan-2-yl)indol-1-ium-3-ylidene]-2-[2-methyl-1-(3-methylheptan-2-yl)indol-3-yl]cyclobut-2-en-1-one

C38H49N2O2+ — CID 20764791

IUPAC3-hydroxy-4-[2-methyl-1-(3-methylheptan-2-yl)indol-1-ium-3-ylidene]-2-[2-methyl-1-(3-methylheptan-2-yl)indol-3-yl]cyclobut-2-en-1-one
SMILESCCCCC(C)C(C)n1c(C)c(C2=C(O)C(=C3C(C)=[N+](C(C)C(C)CCCC)c4ccccc43)C2=O)c2ccccc21
InChIInChI=1S/C38H48N2O2/c1-9-11-17-23(3)25(5)39-27(7)33(29-19-13-15-21-31(29)39)35-37(41)36(38(35)42)34-28(8)40(26(6)24(4)18-12-10-2)32-22-16-14-20-30(32)34/h13-16,19-26H,9-12,17-18H2,1-8H3/p+1
InChIKeyGMZRJIWRVRJSMO-UHFFFAOYSA-O
MW565.82 g/mol
LogP9.98
Rot. Bonds11

About 3-hydroxy-4-[2-methyl-1-(3-methylheptan-2-yl)indol-1-ium-3-ylidene]-2-[2-methyl-1-(3-methylheptan-2-yl)indol-3-yl]cyclobut-2-en-1-one

3-hydroxy-4-[2-methyl-1-(3-methylheptan-2-yl)indol-1-ium-3-ylidene]-2-[2-methyl-1-(3-methylheptan-2-yl)indol-3-yl]cyclobut-2-en-1-one (PubChem CID 20764791) has the molecular formula C38H49N2O2+ and a molecular weight of 565.82 g/mol. Its IUPAC name is 3-hydroxy-4-[2-methyl-1-(3-methylheptan-2-yl)indol-1-ium-3-ylidene]-2-[2-methyl-1-(3-methylheptan-2-yl)indol-3-yl]cyclobut-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[2-methyl-1-(3-methylheptan-2-yl)indol-1-ium-3-ylidene]-2-[2-methyl-1-(3-methylheptan-2-yl)indol-3-yl]cyclobut-2-en-1-one
PubChem CID20764791
Molecular FormulaC38H49N2O2+
Molecular Weight565.82 g/mol
Exact Mass565.38
IUPAC Name3-hydroxy-4-[2-methyl-1-(3-methylheptan-2-yl)indol-1-ium-3-ylidene]-2-[2-methyl-1-(3-methylheptan-2-yl)indol-3-yl]cyclobut-2-en-1-one
SMILESCCCCC(C)C(C)n1c(C)c(C2=C(O)C(=C3C(C)=[N+](C(C)C(C)CCCC)c4ccccc43)C2=O)c2ccccc21
InChIInChI=1S/C38H48N2O2/c1-9-11-17-23(3)25(5)39-27(7)33(29-19-13-15-21-31(29)39)35-37(41)36(38(35)42)34-28(8)40(26(6)24(4)18-12-10-2)32-22-16-14-20-30(32)34/h13-16,19-26H,9-12,17-18H2,1-8H3/p+1
InChIKeyGMZRJIWRVRJSMO-UHFFFAOYSA-O
XLogP9.98
TPSA45.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.82
LogP ≤ 59.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(1,2-dimethylindol-1-ium-3-ylidene)-2-(1,2-dimethylindol-3-yl)-3-hydroxycyclobut-2-en-1-one
CID 72747161
1-[2-methyl-3-(2-methylphenyl)indol-1-yl]propan-1-ol
CID 70527183
3-hydroxy-2-[1-(3-methoxybutyl)-2-methylindol-3-yl]-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one
CID 72652288
4-(1-hexylindol-1-ium-3-ylidene)-2-(1-hexylindol-3-yl)-3-hydroxycyclobut-2-en-1-one
CID 132567442
[1-(1-hydroxyhexan-2-yl)-2-methylindol-3-yl]-phenylmethanone
CID 12852034
5,12-di(octan-3-yl)quinolino[2,3-b]acridine-7,14-dione
CID 59480571
[1-(1-ethoxyhexan-2-yl)-2-methylindol-3-yl]-phenylmethanone
CID 70526826
[1-(1-ethoxypentyl)-2-methylindol-3-yl]-phenylmethanone
CID 70526808
benzene-1,2-diol;tetrabutylphosphanium;hydroxide
CID 68855891
5,10-di(heptadecan-9-yl)indolo[3,2-b]indole
CID 121344575
1-(3,4-dimethylhexan-2-yl)-3-ethenyl-2-methylindole
CID 129238776
9-(2,2-dimethylhexan-3-yl)carbazole
CID 126526957

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[2-methyl-1-(3-methylheptan-2-yl)indol-1-ium-3-ylidene]-2-[2-methyl-1-(3-methylheptan-2-yl)indol-3-yl]cyclobut-2-en-1-one?
The IUPAC name of 3-hydroxy-4-[2-methyl-1-(3-methylheptan-2-yl)indol-1-ium-3-ylidene]-2-[2-methyl-1-(3-methylheptan-2-yl)indol-3-yl]cyclobut-2-en-1-one (CID 20764791) is 3-hydroxy-4-[2-methyl-1-(3-methylheptan-2-yl)indol-1-ium-3-ylidene]-2-[2-methyl-1-(3-methylheptan-2-yl)indol-3-yl]cyclobut-2-en-1-one.
What is the SMILES notation for 3-hydroxy-4-[2-methyl-1-(3-methylheptan-2-yl)indol-1-ium-3-ylidene]-2-[2-methyl-1-(3-methylheptan-2-yl)indol-3-yl]cyclobut-2-en-1-one?
The canonical SMILES for 3-hydroxy-4-[2-methyl-1-(3-methylheptan-2-yl)indol-1-ium-3-ylidene]-2-[2-methyl-1-(3-methylheptan-2-yl)indol-3-yl]cyclobut-2-en-1-one is CCCCC(C)C(C)n1c(C)c(C2=C(O)C(=C3C(C)=[N+](C(C)C(C)CCCC)c4ccccc43)C2=O)c2ccccc21.
What is the InChIKey of 3-hydroxy-4-[2-methyl-1-(3-methylheptan-2-yl)indol-1-ium-3-ylidene]-2-[2-methyl-1-(3-methylheptan-2-yl)indol-3-yl]cyclobut-2-en-1-one?
The InChIKey is GMZRJIWRVRJSMO-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H48N2O2/c1-9-11-17-23(3)25(5)39-27(7)33(29-19-13-15-21-31(29)39)35-37(41)36(38(35)42)34-28(8)40(26(6)24(4)18-12-10-2)32-22-16-14-20-30(32)34/h13-16,19-26H,9-12,17-18H2,1-8H3/p+1.
What are the key properties of 3-hydroxy-4-[2-methyl-1-(3-methylheptan-2-yl)indol-1-ium-3-ylidene]-2-[2-methyl-1-(3-methylheptan-2-yl)indol-3-yl]cyclobut-2-en-1-one?
3-hydroxy-4-[2-methyl-1-(3-methylheptan-2-yl)indol-1-ium-3-ylidene]-2-[2-methyl-1-(3-methylheptan-2-yl)indol-3-yl]cyclobut-2-en-1-one has a molecular weight of 565.82 g/mol, XLogP of 9.98, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[2-methyl-1-(3-methylheptan-2-yl)indol-1-ium-3-ylidene]-2-[2-methyl-1-(3-methylheptan-2-yl)indol-3-yl]cyclobut-2-en-1-one is sourced from PubChem (CID 20764791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).