2-[1-(4-cyclopenta-2,4-dien-1-ylbutyl)indol-3-yl]-4-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-hydroxycyclobutan-1-one

C37H43N2O2+ — CID 90830831

IUPAC2-[1-(4-cyclopenta-2,4-dien-1-ylbutyl)indol-3-yl]-4-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-hydroxycyclobutan-1-one
SMILESCC(C)CC[N+]1=C(C=C2C(=O)C(c3cn(CCCCC4C=CC=C4)c4ccccc34)C2O)C(C)(C)c2ccccc21
InChIInChI=1S/C37H43N2O2/c1-25(2)20-22-39-32-19-10-8-17-30(32)37(3,4)33(39)23-28-35(40)34(36(28)41)29-24-38(31-18-9-7-16-27(29)31)21-12-11-15-26-13-5-6-14-26/h5-10,13-14,16-19,23-26,34-35,40H,11-12,15,20-22H2,1-4H3/q+1
InChIKeyUWLSTJCBYCHYIE-UHFFFAOYSA-N
MW547.76 g/mol
LogP7.63
Rot. Bonds10

About 2-[1-(4-cyclopenta-2,4-dien-1-ylbutyl)indol-3-yl]-4-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-hydroxycyclobutan-1-one

2-[1-(4-cyclopenta-2,4-dien-1-ylbutyl)indol-3-yl]-4-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-hydroxycyclobutan-1-one (PubChem CID 90830831) has the molecular formula C37H43N2O2+ and a molecular weight of 547.76 g/mol. Its IUPAC name is 2-[1-(4-cyclopenta-2,4-dien-1-ylbutyl)indol-3-yl]-4-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-hydroxycyclobutan-1-one.

Molecular Properties

Compound Name2-[1-(4-cyclopenta-2,4-dien-1-ylbutyl)indol-3-yl]-4-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-hydroxycyclobutan-1-one
PubChem CID90830831
Molecular FormulaC37H43N2O2+
Molecular Weight547.76 g/mol
Exact Mass547.33
IUPAC Name2-[1-(4-cyclopenta-2,4-dien-1-ylbutyl)indol-3-yl]-4-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-hydroxycyclobutan-1-one
SMILESCC(C)CC[N+]1=C(C=C2C(=O)C(c3cn(CCCCC4C=CC=C4)c4ccccc34)C2O)C(C)(C)c2ccccc21
InChIInChI=1S/C37H43N2O2/c1-25(2)20-22-39-32-19-10-8-17-30(32)37(3,4)33(39)23-28-35(40)34(36(28)41)29-24-38(31-18-9-7-16-27(29)31)21-12-11-15-26-13-5-6-14-26/h5-10,13-14,16-19,23-26,34-35,40H,11-12,15,20-22H2,1-4H3/q+1
InChIKeyUWLSTJCBYCHYIE-UHFFFAOYSA-N
XLogP7.63
TPSA45.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.76
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[1-(4-cyclopenta-2,4-dien-1-ylbutyl)indol-3-yl]-4-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-hydroxycyclobutan-1-one with MolForge

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Related Compounds

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
3-hydroxy-2-[1-(4-methylphenyl)indol-3-yl]-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]cyclobutan-1-one
CID 91394969
1-benzyl-3-(4-cyclopentylbutyl)-2-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-1-methylbenzo[e]indole
CID 76611620
3-hydroxy-2-[[1-(5-hydroxypentyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[[1-(5-hydroxypentyl)-3,3-dimethylindol-2-ylidene]methyl]cyclobutan-1-one
CID 56634821
1-[5-[[(2E)-2-[[(3E)-2-chloro-3-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-methyl-1-(3-methylbutyl)indol-3-yl]methyl]cyclopenta-1,3-dien-1-yl]ethanone
CID 59347607
(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
[1-(4-hydroxypentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 91736656
(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
6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobutylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
CID 173114091
4-[3-(4-methylpentyl)indol-1-yl]butanoic acid
CID 57168654
[1-(4-methylpentyl)indol-3-yl]methanol
CID 83158381

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyclopenta-2,4-dien-1-ylbutyl)indol-3-yl]-4-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-hydroxycyclobutan-1-one?
The IUPAC name of 2-[1-(4-cyclopenta-2,4-dien-1-ylbutyl)indol-3-yl]-4-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-hydroxycyclobutan-1-one (CID 90830831) is 2-[1-(4-cyclopenta-2,4-dien-1-ylbutyl)indol-3-yl]-4-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-hydroxycyclobutan-1-one.
What is the SMILES notation for 2-[1-(4-cyclopenta-2,4-dien-1-ylbutyl)indol-3-yl]-4-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-hydroxycyclobutan-1-one?
The canonical SMILES for 2-[1-(4-cyclopenta-2,4-dien-1-ylbutyl)indol-3-yl]-4-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-hydroxycyclobutan-1-one is CC(C)CC[N+]1=C(C=C2C(=O)C(c3cn(CCCCC4C=CC=C4)c4ccccc34)C2O)C(C)(C)c2ccccc21.
What is the InChIKey of 2-[1-(4-cyclopenta-2,4-dien-1-ylbutyl)indol-3-yl]-4-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-hydroxycyclobutan-1-one?
The InChIKey is UWLSTJCBYCHYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N2O2/c1-25(2)20-22-39-32-19-10-8-17-30(32)37(3,4)33(39)23-28-35(40)34(36(28)41)29-24-38(31-18-9-7-16-27(29)31)21-12-11-15-26-13-5-6-14-26/h5-10,13-14,16-19,23-26,34-35,40H,11-12,15,20-22H2,1-4H3/q+1.
What are the key properties of 2-[1-(4-cyclopenta-2,4-dien-1-ylbutyl)indol-3-yl]-4-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-hydroxycyclobutan-1-one?
2-[1-(4-cyclopenta-2,4-dien-1-ylbutyl)indol-3-yl]-4-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-hydroxycyclobutan-1-one has a molecular weight of 547.76 g/mol, XLogP of 7.63, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyclopenta-2,4-dien-1-ylbutyl)indol-3-yl]-4-[[3,3-dimethyl-1-(3-methylbutyl)indol-1-ium-2-yl]methylidene]-3-hydroxycyclobutan-1-one is sourced from PubChem (CID 90830831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).