2-[(2E)-2-[(2E,4E)-7-[5-(carboxymethyl)-2-[(3,5-dinitrophenyl)methylamino]phenyl]-7-methyl-6-methylideneocta-2,4-dienylidene]-3,3-dimethyl-1H-indol-5-yl]acetic acid

C37H38N4O8 — CID 142079452

IUPAC2-[(2E)-2-[(2E,4E)-7-[5-(carboxymethyl)-2-[(3,5-dinitrophenyl)methylamino]phenyl]-7-methyl-6-methylideneocta-2,4-dienylidene]-3,3-dimethyl-1H-indol-5-yl]acetic acid
SMILESC=C(/C=C/C=C/C=C1/Nc2ccc(CC(=O)O)cc2C1(C)C)C(C)(C)c1cc(CC(=O)O)ccc1NCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C37H38N4O8/c1-23(9-7-6-8-10-33-37(4,5)30-18-25(20-35(44)45)12-14-32(30)39-33)36(2,3)29-17-24(19-34(42)43)11-13-31(29)38-22-26-15-27(40(46)47)21-28(16-26)41(48)49/h6-18,21,38-39H,1,19-20,22H2,2-5H3,(H,42,43)(H,44,45)/b8-6+,9-7+,33-10+
InChIKeyXWPQUCVUCYEUHU-JHBSRCQZSA-N
MW666.73 g/mol
LogP7.60
Rot. Bonds14

About 2-[(2E)-2-[(2E,4E)-7-[5-(carboxymethyl)-2-[(3,5-dinitrophenyl)methylamino]phenyl]-7-methyl-6-methylideneocta-2,4-dienylidene]-3,3-dimethyl-1H-indol-5-yl]acetic acid

2-[(2E)-2-[(2E,4E)-7-[5-(carboxymethyl)-2-[(3,5-dinitrophenyl)methylamino]phenyl]-7-methyl-6-methylideneocta-2,4-dienylidene]-3,3-dimethyl-1H-indol-5-yl]acetic acid (PubChem CID 142079452) has the molecular formula C37H38N4O8 and a molecular weight of 666.73 g/mol. Its IUPAC name is 2-[(2E)-2-[(2E,4E)-7-[5-(carboxymethyl)-2-[(3,5-dinitrophenyl)methylamino]phenyl]-7-methyl-6-methylideneocta-2,4-dienylidene]-3,3-dimethyl-1H-indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-2-[(2E,4E)-7-[5-(carboxymethyl)-2-[(3,5-dinitrophenyl)methylamino]phenyl]-7-methyl-6-methylideneocta-2,4-dienylidene]-3,3-dimethyl-1H-indol-5-yl]acetic acid
PubChem CID142079452
Molecular FormulaC37H38N4O8
Molecular Weight666.73 g/mol
Exact Mass666.27
IUPAC Name2-[(2E)-2-[(2E,4E)-7-[5-(carboxymethyl)-2-[(3,5-dinitrophenyl)methylamino]phenyl]-7-methyl-6-methylideneocta-2,4-dienylidene]-3,3-dimethyl-1H-indol-5-yl]acetic acid
SMILESC=C(/C=C/C=C/C=C1/Nc2ccc(CC(=O)O)cc2C1(C)C)C(C)(C)c1cc(CC(=O)O)ccc1NCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C37H38N4O8/c1-23(9-7-6-8-10-33-37(4,5)30-18-25(20-35(44)45)12-14-32(30)39-33)36(2,3)29-17-24(19-34(42)43)11-13-31(29)38-22-26-15-27(40(46)47)21-28(16-26)41(48)49/h6-18,21,38-39H,1,19-20,22H2,2-5H3,(H,42,43)(H,44,45)/b8-6+,9-7+,33-10+
InChIKeyXWPQUCVUCYEUHU-JHBSRCQZSA-N
XLogP7.60
TPSA184.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.73
LogP ≤ 57.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[(2E)-2-[(2E,4E)-7-[5-(carboxymethyl)-2-[(3,5-dinitrophenyl)methylamino]phenyl]-7-methyl-6-methylideneocta-2,4-dienylidene]-3,3-dimethyl-1H-indol-5-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4E,6E,8E)-8-[3,3-dimethyl-5-nitro-1-(2-phenoxyethyl)indol-2-ylidene]-2-methyl-3-methylideneocta-4,6-dien-2-yl]-4-nitro-N-(2-phenoxyethyl)aniline
CID 145242643
acetyloxymethyl 2-[4-[(3,5-dinitrophenyl)methylamino]-3-[(4E,6E)-2-methylnona-4,6-dien-2-yl]phenyl]acetate
CID 142079446
(3,5-dinitrophenyl)methyl-[4-(2-ethoxy-2-oxoethyl)-2-[(E,6E)-6-[5-(2-ethoxy-2-oxoethyl)-1,3,3-trimethylindol-2-ylidene]-2-methylhex-4-en-2-yl]phenyl]azanium
CID 142079442
3-[(2-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893708
2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride
CID 68704387
methyl 2-[(4-formamidophenyl)methylamino]-5-nitrobenzoate
CID 168653976
2-[(4E,6E,8E,10E)-10-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]-N-[2-(4-propan-2-yloxyphenyl)ethyl]-4-(trifluoromethyl)aniline
CID 162605518
2-[7-[9,9-dimethyl-7-(2-sulfanylethylamino)fluoren-2-yl]-9,9-dimethylfluoren-2-yl]-1-(4-nitrophenyl)ethanone
CID 88963476
2-[(4E,6E,8E,10E)-10-[1-[(3,5-dinitrophenyl)methyl]-5-methoxy-3,3-dimethylindol-2-ylidene]-2-methyldeca-4,6,8-trien-2-yl]-4-methoxy-N-methylaniline
CID 145055551
2-(benzylamino)-N-[(4-fluorophenyl)methyl]-5-nitrobenzamide
CID 7551323
3-[3-(carboxymethyl)-5-nitrophenyl]propanoic acid
CID 54499378
3,3-dimethyl-5-nitro-1H-indol-2-one;ethane
CID 143412729

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(2E,4E)-7-[5-(carboxymethyl)-2-[(3,5-dinitrophenyl)methylamino]phenyl]-7-methyl-6-methylideneocta-2,4-dienylidene]-3,3-dimethyl-1H-indol-5-yl]acetic acid?
The IUPAC name of 2-[(2E)-2-[(2E,4E)-7-[5-(carboxymethyl)-2-[(3,5-dinitrophenyl)methylamino]phenyl]-7-methyl-6-methylideneocta-2,4-dienylidene]-3,3-dimethyl-1H-indol-5-yl]acetic acid (CID 142079452) is 2-[(2E)-2-[(2E,4E)-7-[5-(carboxymethyl)-2-[(3,5-dinitrophenyl)methylamino]phenyl]-7-methyl-6-methylideneocta-2,4-dienylidene]-3,3-dimethyl-1H-indol-5-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-2-[(2E,4E)-7-[5-(carboxymethyl)-2-[(3,5-dinitrophenyl)methylamino]phenyl]-7-methyl-6-methylideneocta-2,4-dienylidene]-3,3-dimethyl-1H-indol-5-yl]acetic acid?
The canonical SMILES for 2-[(2E)-2-[(2E,4E)-7-[5-(carboxymethyl)-2-[(3,5-dinitrophenyl)methylamino]phenyl]-7-methyl-6-methylideneocta-2,4-dienylidene]-3,3-dimethyl-1H-indol-5-yl]acetic acid is C=C(/C=C/C=C/C=C1/Nc2ccc(CC(=O)O)cc2C1(C)C)C(C)(C)c1cc(CC(=O)O)ccc1NCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(2E)-2-[(2E,4E)-7-[5-(carboxymethyl)-2-[(3,5-dinitrophenyl)methylamino]phenyl]-7-methyl-6-methylideneocta-2,4-dienylidene]-3,3-dimethyl-1H-indol-5-yl]acetic acid?
The InChIKey is XWPQUCVUCYEUHU-JHBSRCQZSA-N. The full InChI is InChI=1S/C37H38N4O8/c1-23(9-7-6-8-10-33-37(4,5)30-18-25(20-35(44)45)12-14-32(30)39-33)36(2,3)29-17-24(19-34(42)43)11-13-31(29)38-22-26-15-27(40(46)47)21-28(16-26)41(48)49/h6-18,21,38-39H,1,19-20,22H2,2-5H3,(H,42,43)(H,44,45)/b8-6+,9-7+,33-10+.
What are the key properties of 2-[(2E)-2-[(2E,4E)-7-[5-(carboxymethyl)-2-[(3,5-dinitrophenyl)methylamino]phenyl]-7-methyl-6-methylideneocta-2,4-dienylidene]-3,3-dimethyl-1H-indol-5-yl]acetic acid?
2-[(2E)-2-[(2E,4E)-7-[5-(carboxymethyl)-2-[(3,5-dinitrophenyl)methylamino]phenyl]-7-methyl-6-methylideneocta-2,4-dienylidene]-3,3-dimethyl-1H-indol-5-yl]acetic acid has a molecular weight of 666.73 g/mol, XLogP of 7.60, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(2E,4E)-7-[5-(carboxymethyl)-2-[(3,5-dinitrophenyl)methylamino]phenyl]-7-methyl-6-methylideneocta-2,4-dienylidene]-3,3-dimethyl-1H-indol-5-yl]acetic acid is sourced from PubChem (CID 142079452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).