(4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1,7-trimethylpyrrolo[3,2-f]quinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate

C41H47N3O4 — CID 139261549

IUPAC(4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1,7-trimethylpyrrolo[3,2-f]quinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCCCCCCCC[N+]1=C(/C=C2\C(=O)C(/C=C3/N(CC)c4ccc5nc(C)ccc5c4C3(C)C)=C2[O-])C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C41H47N3O4/c1-8-10-11-12-13-14-21-44-32-19-16-26(39(47)48)22-30(32)40(4,5)34(44)23-28-37(45)29(38(28)46)24-35-41(6,7)36-27-17-15-25(3)42-31(27)18-20-33(36)43(35)9-2/h15-20,22-24H,8-14,21H2,1-7H3,(H-,45,46,47,48)
InChIKeyGMTOVSRZHCXGLP-UHFFFAOYSA-N
MW645.84 g/mol
LogP7.80
Rot. Bonds11

About (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1,7-trimethylpyrrolo[3,2-f]quinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate

(4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1,7-trimethylpyrrolo[3,2-f]quinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate (PubChem CID 139261549) has the molecular formula C41H47N3O4 and a molecular weight of 645.84 g/mol. Its IUPAC name is (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1,7-trimethylpyrrolo[3,2-f]quinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1,7-trimethylpyrrolo[3,2-f]quinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
PubChem CID139261549
Molecular FormulaC41H47N3O4
Molecular Weight645.84 g/mol
Exact Mass645.36
IUPAC Name(4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1,7-trimethylpyrrolo[3,2-f]quinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCCCCCCCC[N+]1=C(/C=C2\C(=O)C(/C=C3/N(CC)c4ccc5nc(C)ccc5c4C3(C)C)=C2[O-])C(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C41H47N3O4/c1-8-10-11-12-13-14-21-44-32-19-16-26(39(47)48)22-30(32)40(4,5)34(44)23-28-37(45)29(38(28)46)24-35-41(6,7)36-27-17-15-25(3)42-31(27)18-20-33(36)43(35)9-2/h15-20,22-24H,8-14,21H2,1-7H3,(H-,45,46,47,48)
InChIKeyGMTOVSRZHCXGLP-UHFFFAOYSA-N
XLogP7.80
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.84
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1,7-trimethylpyrrolo[3,2-f]quinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate with MolForge

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Related Compounds

1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 563822
3-(9-ethyl-9H-carbazol-3-yl)benzo[f]quinoline-1-carboxylic acid
CID 1809082
9-isobutyl-9H-carbazole-3-carboxylic acid
CID 2195915
1-cyclohexyl-3-methyl-2-phenyl-1H-indole-5-carboxylic acid
CID 21874515
1-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)indole-5-carboxylic acid
CID 71584530
9-propyl-9H-carbazole-3-carboxylic acid
CID 4125742
(Z)-1-(4-amino-2-fluorobut-2-en-l-yl)-3-(3-(tert-butyl)phenyl)-2-methyl-1H-indole-5-carboxylic acid
CID 130340810
3-Ethyl-7-phenylpyrrolo[3,2-f]quinoline-9-carboxylic acid
CID 72704087
1-[[4-(2-Carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 155557717
9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid
CID 44564613
5H-Pyrido(4,3-b)indole-8-carboxylic acid, 1,2,3,4-tetrahydro-5-butyl-2-methyl-, hydrochloride
CID 218277
9-Oxo-8,16-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2(7),3,5,12,14(19)-hexaene-4-carboxylic acid
CID 11726954

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1,7-trimethylpyrrolo[3,2-f]quinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The IUPAC name of (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1,7-trimethylpyrrolo[3,2-f]quinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate (CID 139261549) is (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1,7-trimethylpyrrolo[3,2-f]quinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1,7-trimethylpyrrolo[3,2-f]quinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The canonical SMILES for (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1,7-trimethylpyrrolo[3,2-f]quinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate is CCCCCCCC[N+]1=C(/C=C2\C(=O)C(/C=C3/N(CC)c4ccc5nc(C)ccc5c4C3(C)C)=C2[O-])C(C)(C)c2cc(C(=O)O)ccc21.
What is the InChIKey of (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1,7-trimethylpyrrolo[3,2-f]quinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The InChIKey is GMTOVSRZHCXGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N3O4/c1-8-10-11-12-13-14-21-44-32-19-16-26(39(47)48)22-30(32)40(4,5)34(44)23-28-37(45)29(38(28)46)24-35-41(6,7)36-27-17-15-25(3)42-31(27)18-20-33(36)43(35)9-2/h15-20,22-24H,8-14,21H2,1-7H3,(H-,45,46,47,48).
What are the key properties of (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1,7-trimethylpyrrolo[3,2-f]quinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
(4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1,7-trimethylpyrrolo[3,2-f]quinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate has a molecular weight of 645.84 g/mol, XLogP of 7.80, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1,7-trimethylpyrrolo[3,2-f]quinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 139261549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).