3-[2-[(4E,6Z,8E)-6-cyano-8-(5-methoxy-3,3-dimethyl-1-propyl-6,7-dihydroindol-2-ylidene)-2-methylocta-4,6-dien-2-yl]-4-nitroanilino]propanoic acid

C33H42N4O5 — CID 143968215

IUPAC3-[2-[(4E,6Z,8E)-6-cyano-8-(5-methoxy-3,3-dimethyl-1-propyl-6,7-dihydroindol-2-ylidene)-2-methylocta-4,6-dien-2-yl]-4-nitroanilino]propanoic acid
SMILESCCCN1C2=C(C=C(OC)CC2)C(C)(C)/C1=C\C=C(C#N)\C=C\CC(C)(C)c1cc([N+](=O)[O-])ccc1NCCC(=O)O
InChIInChI=1S/C33H42N4O5/c1-7-19-36-29-14-12-25(42-6)21-27(29)33(4,5)30(36)15-10-23(22-34)9-8-17-32(2,3)26-20-24(37(40)41)11-13-28(26)35-18-16-31(38)39/h8-11,13,15,20-21,35H,7,12,14,16-19H2,1-6H3,(H,38,39)/b9-8+,23-10-,30-15+
InChIKeyXEQWHNYBNQEXRI-BXYNKYOKSA-N
MW574.72 g/mol
LogP7.37
Rot. Bonds13

About 3-[2-[(4E,6Z,8E)-6-cyano-8-(5-methoxy-3,3-dimethyl-1-propyl-6,7-dihydroindol-2-ylidene)-2-methylocta-4,6-dien-2-yl]-4-nitroanilino]propanoic acid

3-[2-[(4E,6Z,8E)-6-cyano-8-(5-methoxy-3,3-dimethyl-1-propyl-6,7-dihydroindol-2-ylidene)-2-methylocta-4,6-dien-2-yl]-4-nitroanilino]propanoic acid (PubChem CID 143968215) has the molecular formula C33H42N4O5 and a molecular weight of 574.72 g/mol. Its IUPAC name is 3-[2-[(4E,6Z,8E)-6-cyano-8-(5-methoxy-3,3-dimethyl-1-propyl-6,7-dihydroindol-2-ylidene)-2-methylocta-4,6-dien-2-yl]-4-nitroanilino]propanoic acid.

Molecular Properties

Compound Name3-[2-[(4E,6Z,8E)-6-cyano-8-(5-methoxy-3,3-dimethyl-1-propyl-6,7-dihydroindol-2-ylidene)-2-methylocta-4,6-dien-2-yl]-4-nitroanilino]propanoic acid
PubChem CID143968215
Molecular FormulaC33H42N4O5
Molecular Weight574.72 g/mol
Exact Mass574.32
IUPAC Name3-[2-[(4E,6Z,8E)-6-cyano-8-(5-methoxy-3,3-dimethyl-1-propyl-6,7-dihydroindol-2-ylidene)-2-methylocta-4,6-dien-2-yl]-4-nitroanilino]propanoic acid
SMILESCCCN1C2=C(C=C(OC)CC2)C(C)(C)/C1=C\C=C(C#N)\C=C\CC(C)(C)c1cc([N+](=O)[O-])ccc1NCCC(=O)O
InChIInChI=1S/C33H42N4O5/c1-7-19-36-29-14-12-25(42-6)21-27(29)33(4,5)30(36)15-10-23(22-34)9-8-17-32(2,3)26-20-24(37(40)41)11-13-28(26)35-18-16-31(38)39/h8-11,13,15,20-21,35H,7,12,14,16-19H2,1-6H3,(H,38,39)/b9-8+,23-10-,30-15+
InChIKeyXEQWHNYBNQEXRI-BXYNKYOKSA-N
XLogP7.37
TPSA128.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

3-[[1-[(4E,6E,8E,10E)-10-(1,1-dimethyl-3-propylbenzo[e]indol-2-ylidene)-2-methyldeca-4,6,8-trien-2-yl]naphthalen-2-yl]amino]propanoic acid
CID 145337998
3-[4-[(6E)-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]-2-[(E)-4-methyl-4-[2-(propylamino)phenyl]pent-1-enyl]cyclohexen-1-yl]oxyphenyl]propanoic acid
CID 144839167
3-(2-bromo-5-nitroanilino)propanoic acid
CID 82316599
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
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
N-butyl-2-methoxy-4-nitroaniline
CID 43720101
2,2-bis(2,4-dinitrophenyl)butanoate
CID 23187076
7-(2-cyano-4-nitroanilino)heptanoic acid
CID 24695067
3-(2-nitro-4-phosphanylanilino)propanoic acid
CID 142047167
acetyloxymethyl 2-[4-[(3,5-dinitrophenyl)methylamino]-3-[(4E,6E)-2-methylnona-4,6-dien-2-yl]phenyl]acetate
CID 142079446
methyl 3-(2-chloro-4-nitroanilino)propanoate
CID 60632030
methyl 3-(2-methyl-5-nitroanilino)propanoate
CID 62588646

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4E,6Z,8E)-6-cyano-8-(5-methoxy-3,3-dimethyl-1-propyl-6,7-dihydroindol-2-ylidene)-2-methylocta-4,6-dien-2-yl]-4-nitroanilino]propanoic acid?
The IUPAC name of 3-[2-[(4E,6Z,8E)-6-cyano-8-(5-methoxy-3,3-dimethyl-1-propyl-6,7-dihydroindol-2-ylidene)-2-methylocta-4,6-dien-2-yl]-4-nitroanilino]propanoic acid (CID 143968215) is 3-[2-[(4E,6Z,8E)-6-cyano-8-(5-methoxy-3,3-dimethyl-1-propyl-6,7-dihydroindol-2-ylidene)-2-methylocta-4,6-dien-2-yl]-4-nitroanilino]propanoic acid.
What is the SMILES notation for 3-[2-[(4E,6Z,8E)-6-cyano-8-(5-methoxy-3,3-dimethyl-1-propyl-6,7-dihydroindol-2-ylidene)-2-methylocta-4,6-dien-2-yl]-4-nitroanilino]propanoic acid?
The canonical SMILES for 3-[2-[(4E,6Z,8E)-6-cyano-8-(5-methoxy-3,3-dimethyl-1-propyl-6,7-dihydroindol-2-ylidene)-2-methylocta-4,6-dien-2-yl]-4-nitroanilino]propanoic acid is CCCN1C2=C(C=C(OC)CC2)C(C)(C)/C1=C\C=C(C#N)\C=C\CC(C)(C)c1cc([N+](=O)[O-])ccc1NCCC(=O)O.
What is the InChIKey of 3-[2-[(4E,6Z,8E)-6-cyano-8-(5-methoxy-3,3-dimethyl-1-propyl-6,7-dihydroindol-2-ylidene)-2-methylocta-4,6-dien-2-yl]-4-nitroanilino]propanoic acid?
The InChIKey is XEQWHNYBNQEXRI-BXYNKYOKSA-N. The full InChI is InChI=1S/C33H42N4O5/c1-7-19-36-29-14-12-25(42-6)21-27(29)33(4,5)30(36)15-10-23(22-34)9-8-17-32(2,3)26-20-24(37(40)41)11-13-28(26)35-18-16-31(38)39/h8-11,13,15,20-21,35H,7,12,14,16-19H2,1-6H3,(H,38,39)/b9-8+,23-10-,30-15+.
What are the key properties of 3-[2-[(4E,6Z,8E)-6-cyano-8-(5-methoxy-3,3-dimethyl-1-propyl-6,7-dihydroindol-2-ylidene)-2-methylocta-4,6-dien-2-yl]-4-nitroanilino]propanoic acid?
3-[2-[(4E,6Z,8E)-6-cyano-8-(5-methoxy-3,3-dimethyl-1-propyl-6,7-dihydroindol-2-ylidene)-2-methylocta-4,6-dien-2-yl]-4-nitroanilino]propanoic acid has a molecular weight of 574.72 g/mol, XLogP of 7.37, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4E,6Z,8E)-6-cyano-8-(5-methoxy-3,3-dimethyl-1-propyl-6,7-dihydroindol-2-ylidene)-2-methylocta-4,6-dien-2-yl]-4-nitroanilino]propanoic acid is sourced from PubChem (CID 143968215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).