(4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-3-hydroxy-2-(1-methylindol-3-yl)cyclobut-2-en-1-one

C35H35N2O3+ — CID 137328365

IUPAC(4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-3-hydroxy-2-(1-methylindol-3-yl)cyclobut-2-en-1-one
SMILESCC(C)Oc1ccc(CC[N+]2=C(/C=C3\C(=O)C(c4cn(C)c5ccccc45)=C3O)C(C)(C)c3ccccc32)cc1
InChIInChI=1S/C35H34N2O3/c1-22(2)40-24-16-14-23(15-17-24)18-19-37-30-13-9-7-11-28(30)35(3,4)31(37)20-26-33(38)32(34(26)39)27-21-36(5)29-12-8-6-10-25(27)29/h6-17,20-22H,18-19H2,1-5H3/p+1
InChIKeyNHKSUQXYHUQHSR-UHFFFAOYSA-O
MW531.68 g/mol
LogP7.06
Rot. Bonds7

About (4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-3-hydroxy-2-(1-methylindol-3-yl)cyclobut-2-en-1-one

(4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-3-hydroxy-2-(1-methylindol-3-yl)cyclobut-2-en-1-one (PubChem CID 137328365) has the molecular formula C35H35N2O3+ and a molecular weight of 531.68 g/mol. Its IUPAC name is (4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-3-hydroxy-2-(1-methylindol-3-yl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name(4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-3-hydroxy-2-(1-methylindol-3-yl)cyclobut-2-en-1-one
PubChem CID137328365
Molecular FormulaC35H35N2O3+
Molecular Weight531.68 g/mol
Exact Mass531.26
IUPAC Name(4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-3-hydroxy-2-(1-methylindol-3-yl)cyclobut-2-en-1-one
SMILESCC(C)Oc1ccc(CC[N+]2=C(/C=C3\C(=O)C(c4cn(C)c5ccccc45)=C3O)C(C)(C)c3ccccc32)cc1
InChIInChI=1S/C35H34N2O3/c1-22(2)40-24-16-14-23(15-17-24)18-19-37-30-13-9-7-11-28(30)35(3,4)31(37)20-26-33(38)32(34(26)39)27-21-36(5)29-12-8-6-10-25(27)29/h6-17,20-22H,18-19H2,1-5H3/p+1
InChIKeyNHKSUQXYHUQHSR-UHFFFAOYSA-O
XLogP7.06
TPSA54.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.68
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-2-(1-methylindol-3-yl)-3-oxocyclobuten-1-olate
CID 140609810
4-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-hydroxy-2-(1-methylindol-3-yl)cyclobut-2-en-1-one
CID 72652274
2-[3-[3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]indol-1-yl]ethyl formate
CID 158348704
(4E)-3-hydroxy-2-(1-methylindol-3-yl)-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobut-2-en-1-one
CID 136618906
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
3-hydroxy-2-(1-methylindol-3-yl)-4-[(3-methylspiro[benzo[e]indol-3-ium-1,1'-cyclohexane]-2-yl)methylidene]cyclobut-2-en-1-one
CID 72652334
(4E)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-1-ium-2-yl]methylidene]-2-[(Z)-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]methyl]-3-methoxycyclobut-2-en-1-one
CID 88859364
(4E)-2-(1-methylindol-3-yl)-3-oxo-4-[(1,3,3-trimethyl-5-nitroindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
CID 72652318
(4Z)-2-[1-butyl-2-[(Z)-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]-4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 177438146
4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 123555043
[1-butyl-2-[(E)-[3-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl] formate
CID 136623952
2-[(5-chloro-3,3-dimethyl-1-octylindol-2-ylidene)methyl]-4-[(3,3-dimethyl-1-octyl-5-propan-2-yloxyindol-1-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 123761277

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-3-hydroxy-2-(1-methylindol-3-yl)cyclobut-2-en-1-one?
The IUPAC name of (4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-3-hydroxy-2-(1-methylindol-3-yl)cyclobut-2-en-1-one (CID 137328365) is (4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-3-hydroxy-2-(1-methylindol-3-yl)cyclobut-2-en-1-one.
What is the SMILES notation for (4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-3-hydroxy-2-(1-methylindol-3-yl)cyclobut-2-en-1-one?
The canonical SMILES for (4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-3-hydroxy-2-(1-methylindol-3-yl)cyclobut-2-en-1-one is CC(C)Oc1ccc(CC[N+]2=C(/C=C3\C(=O)C(c4cn(C)c5ccccc45)=C3O)C(C)(C)c3ccccc32)cc1.
What is the InChIKey of (4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-3-hydroxy-2-(1-methylindol-3-yl)cyclobut-2-en-1-one?
The InChIKey is NHKSUQXYHUQHSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H34N2O3/c1-22(2)40-24-16-14-23(15-17-24)18-19-37-30-13-9-7-11-28(30)35(3,4)31(37)20-26-33(38)32(34(26)39)27-21-36(5)29-12-8-6-10-25(27)29/h6-17,20-22H,18-19H2,1-5H3/p+1.
What are the key properties of (4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-3-hydroxy-2-(1-methylindol-3-yl)cyclobut-2-en-1-one?
(4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-3-hydroxy-2-(1-methylindol-3-yl)cyclobut-2-en-1-one has a molecular weight of 531.68 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-1-ium-2-yl]methylidene]-3-hydroxy-2-(1-methylindol-3-yl)cyclobut-2-en-1-one is sourced from PubChem (CID 137328365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).