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

C37H42N4O6 — CID 145055551

IUPAC2-[(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
SMILESCNc1ccc(OC)cc1C(C)(C)C/C=C/C=C/C=C/C=C1/N(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccc(OC)cc2C1(C)C
InChIInChI=1S/C37H42N4O6/c1-36(2,31-23-29(46-6)15-17-33(31)38-5)19-13-11-9-8-10-12-14-35-37(3,4)32-24-30(47-7)16-18-34(32)39(35)25-26-20-27(40(42)43)22-28(21-26)41(44)45/h8-18,20-24,38H,19,25H2,1-7H3/b9-8+,12-10+,13-11+,35-14+
InChIKeyZAMSCEOEHYAVQN-OZWPAHTLSA-N
MW638.77 g/mol
LogP8.78
Rot. Bonds13

About 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

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 (PubChem CID 145055551) has the molecular formula C37H42N4O6 and a molecular weight of 638.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID145055551
Molecular FormulaC37H42N4O6
Molecular Weight638.77 g/mol
Exact Mass638.31
IUPAC Name2-[(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
SMILESCNc1ccc(OC)cc1C(C)(C)C/C=C/C=C/C=C/C=C1/N(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccc(OC)cc2C1(C)C
InChIInChI=1S/C37H42N4O6/c1-36(2,31-23-29(46-6)15-17-33(31)38-5)19-13-11-9-8-10-12-14-35-37(3,4)32-24-30(47-7)16-18-34(32)39(35)25-26-20-27(40(42)43)22-28(21-26)41(44)45/h8-18,20-24,38H,19,25H2,1-7H3/b9-8+,12-10+,13-11+,35-14+
InChIKeyZAMSCEOEHYAVQN-OZWPAHTLSA-N
XLogP8.78
TPSA120.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-[2-methyl-10-(1,3,3-trimethylindol-2-ylidene)deca-4,6,8-trien-2-yl]aniline
CID 123300574
2-[(E,3E)-3-[5-methoxy-3,3-dimethyl-1-(3-methylbutyl)indol-2-ylidene]prop-1-enyl]-1,3,3-trimethyl-5-nitroindol-1-ium
CID 161410432
(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
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
1-butyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-nitroindol-1-ium
CID 72606771
2-[4-(5-amino-1,3,3-trimethylindol-2-ylidene)-2-methylbutan-2-yl]-1-N-methylbenzene-1,4-diamine
CID 89209266
acetyloxymethyl 2-[4-[(3,5-dinitrophenyl)methylamino]-3-[(4E,6E)-2-methylnona-4,6-dien-2-yl]phenyl]acetate
CID 142079446
2-[[1-[(3,5-dinitrophenyl)methyl]-5-methoxy-3,3-dimethylindol-1-ium-2-yl]methylidene]-4-[(Z)-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 90698015
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
2-[4-[[2-[3-[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methyl]phenyl]acetic acid
CID 74059710
(3S)-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-[(4-nitrophenyl)methyl]indol-2-one
CID 42588490
3-[(2E)-5-methoxy-2-[(2E,4E,6E)-7-[5-methoxy-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
CID 122534672

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1ccc(OC)cc1C(C)(C)C/C=C/C=C/C=C/C=C1/N(Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c2ccc(OC)cc2C1(C)C.
What is the InChIKey of 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?
The InChIKey is ZAMSCEOEHYAVQN-OZWPAHTLSA-N. The full InChI is InChI=1S/C37H42N4O6/c1-36(2,31-23-29(46-6)15-17-33(31)38-5)19-13-11-9-8-10-12-14-35-37(3,4)32-24-30(47-7)16-18-34(32)39(35)25-26-20-27(40(42)43)22-28(21-26)41(44)45/h8-18,20-24,38H,19,25H2,1-7H3/b9-8+,12-10+,13-11+,35-14+.
What are the key properties of 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?
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 has a molecular weight of 638.77 g/mol, XLogP of 8.78, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145055551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).