6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-5-methoxy-3,3-dimethyl-2H-indol-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]hexanoic acid

C41H44N4O10 — CID 123155464

IUPAC6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-5-methoxy-3,3-dimethyl-2H-indol-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]hexanoic acid
SMILESCOc1ccc2c(c1)C(C)(C)C(C=c1c(=O)c(=CC3N(Cc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)c4ccc(OC)cc4C3(C)C)c1=O)N2CCCCCC(=O)O
InChIInChI=1S/C41H44N4O10/c1-40(2)31-19-27(54-5)11-13-33(31)42(15-9-7-8-10-37(46)47)35(40)21-29-38(48)30(39(29)49)22-36-41(3,4)32-20-28(55-6)12-14-34(32)43(36)23-24-16-25(44(50)51)18-26(17-24)45(52)53/h11-14,16-22,35-36H,7-10,15,23H2,1-6H3,(H,46,47)/b29-21-,30-22+
InChIKeyAZCKRFBZJKGJRO-DWVPNOFWSA-N
MW752.82 g/mol
LogP4.86
Rot. Bonds14

About 6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-5-methoxy-3,3-dimethyl-2H-indol-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]hexanoic acid

6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-5-methoxy-3,3-dimethyl-2H-indol-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]hexanoic acid (PubChem CID 123155464) has the molecular formula C41H44N4O10 and a molecular weight of 752.82 g/mol. Its IUPAC name is 6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-5-methoxy-3,3-dimethyl-2H-indol-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-5-methoxy-3,3-dimethyl-2H-indol-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]hexanoic acid
PubChem CID123155464
Molecular FormulaC41H44N4O10
Molecular Weight752.82 g/mol
Exact Mass752.31
IUPAC Name6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-5-methoxy-3,3-dimethyl-2H-indol-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]hexanoic acid
SMILESCOc1ccc2c(c1)C(C)(C)C(C=c1c(=O)c(=CC3N(Cc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)c4ccc(OC)cc4C3(C)C)c1=O)N2CCCCCC(=O)O
InChIInChI=1S/C41H44N4O10/c1-40(2)31-19-27(54-5)11-13-33(31)42(15-9-7-8-10-37(46)47)35(40)21-29-38(48)30(39(29)49)22-36-41(3,4)32-20-28(55-6)12-14-34(32)43(36)23-24-16-25(44(50)51)18-26(17-24)45(52)53/h11-14,16-22,35-36H,7-10,15,23H2,1-6H3,(H,46,47)/b29-21-,30-22+
InChIKeyAZCKRFBZJKGJRO-DWVPNOFWSA-N
XLogP4.86
TPSA182.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.82
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-5-methoxy-3,3-dimethyl-2H-indol-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]hexanoic acid with MolForge

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Related Compounds

6-[(2Z)-2-[(2E,4E)-5-[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethyl-5-nitro-2H-indol-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 22609052
6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 2878398
3-[2-[[2-hydroxy-3-[(E)-[5-methoxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]methyl]-4-oxocyclobut-2-en-1-ylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]propane-1-sulfonic acid
CID 102091317
hexadecanoic acid;(4-nitrophenyl) hydrogen carbonate
CID 68584643
5-(3-nitro-5-propoxyanilino)pentanoic acid
CID 80743023
6-[3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
CID 2878347
6-[5-(5-carboxypentyl)-2,9-dimethoxy-7,14-dioxoquinolino[2,3-b]acridin-12-yl]hexanoic acid
CID 67023990
6-[1-[(4-methoxyphenyl)methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]hexanoic acid
CID 69495401
4-[[2-[[3-[[3,3-dimethyl-4,6-bis(2-sulfoethylcarbamoyl)-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-3,3-dimethyl-1-(3-sulfopropyl)-2H-indole-5-carbonyl]amino]butanoic acid
CID 123536237
3-(3-methoxy-5-nitroanilino)propanoic acid
CID 80737966
6-(3-ethoxy-5-nitroanilino)hexanoic acid
CID 80742738
6-[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfophenyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-5-sulfo-2H-indol-1-yl]hexanoic acid
CID 129078492

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-5-methoxy-3,3-dimethyl-2H-indol-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]hexanoic acid?
The IUPAC name of 6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-5-methoxy-3,3-dimethyl-2H-indol-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]hexanoic acid (CID 123155464) is 6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-5-methoxy-3,3-dimethyl-2H-indol-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-5-methoxy-3,3-dimethyl-2H-indol-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]hexanoic acid?
The canonical SMILES for 6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-5-methoxy-3,3-dimethyl-2H-indol-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]hexanoic acid is COc1ccc2c(c1)C(C)(C)C(C=c1c(=O)c(=CC3N(Cc4cc([N+](=O)[O-])cc([N+](=O)[O-])c4)c4ccc(OC)cc4C3(C)C)c1=O)N2CCCCCC(=O)O.
What is the InChIKey of 6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-5-methoxy-3,3-dimethyl-2H-indol-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]hexanoic acid?
The InChIKey is AZCKRFBZJKGJRO-DWVPNOFWSA-N. The full InChI is InChI=1S/C41H44N4O10/c1-40(2)31-19-27(54-5)11-13-33(31)42(15-9-7-8-10-37(46)47)35(40)21-29-38(48)30(39(29)49)22-36-41(3,4)32-20-28(55-6)12-14-34(32)43(36)23-24-16-25(44(50)51)18-26(17-24)45(52)53/h11-14,16-22,35-36H,7-10,15,23H2,1-6H3,(H,46,47)/b29-21-,30-22+.
What are the key properties of 6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-5-methoxy-3,3-dimethyl-2H-indol-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]hexanoic acid?
6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-5-methoxy-3,3-dimethyl-2H-indol-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]hexanoic acid has a molecular weight of 752.82 g/mol, XLogP of 4.86, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[3-[[1-[(3,5-dinitrophenyl)methyl]-5-methoxy-3,3-dimethyl-2H-indol-2-yl]methylidene]-2,4-dioxocyclobutylidene]methyl]-5-methoxy-3,3-dimethyl-2H-indol-1-yl]hexanoic acid is sourced from PubChem (CID 123155464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).