methyl 4-[[4-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]phenyl]diazenyl]benzoate

C28H27N3O2 — CID 4638678

IUPACmethyl 4-[[4-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]phenyl]diazenyl]benzoate
SMILESCOC(=O)c1ccc(/N=N/c2ccc(C=CC=C3N(C)c4ccccc4C3(C)C)cc2)cc1
InChIInChI=1S/C28H27N3O2/c1-28(2)24-9-5-6-10-25(24)31(3)26(28)11-7-8-20-12-16-22(17-13-20)29-30-23-18-14-21(15-19-23)27(32)33-4/h5-19H,1-4H3/b8-7?,26-11?,30-29+
InChIKeyHMPIQQFKRVJAKB-LYUFVSKESA-N
MW437.54 g/mol
LogP7.21
Rot. Bonds5

About methyl 4-[[4-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]phenyl]diazenyl]benzoate

methyl 4-[[4-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]phenyl]diazenyl]benzoate (PubChem CID 4638678) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is methyl 4-[[4-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]phenyl]diazenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]phenyl]diazenyl]benzoate
PubChem CID4638678
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC Namemethyl 4-[[4-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]phenyl]diazenyl]benzoate
SMILESCOC(=O)c1ccc(/N=N/c2ccc(C=CC=C3N(C)c4ccccc4C3(C)C)cc2)cc1
InChIInChI=1S/C28H27N3O2/c1-28(2)24-9-5-6-10-25(24)31(3)26(28)11-7-8-20-12-16-22(17-13-20)29-30-23-18-14-21(15-19-23)27(32)33-4/h5-19H,1-4H3/b8-7?,26-11?,30-29+
InChIKeyHMPIQQFKRVJAKB-LYUFVSKESA-N
XLogP7.21
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole-5-carboxylate
CID 3399589
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
(E,1E,5E)-1,5-bis(1,3,3-trimethylindol-2-ylidene)pent-3-en-2-one
CID 44669507
methyl 4-[(E)-3-phenyliminoprop-1-enyl]benzoate
CID 11514500
(E,1E)-4-(4-methoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one
CID 2326972
4-hydroxy-N-[[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide
CID 2392923
3,4-dimethoxy-N-[(E)-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]benzamide
CID 6900645
N-(4-methoxyphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanimine;hydrochloride
CID 170839740
dimethyl-[6-(1,3,3-trimethylindol-2-ylidene)hexa-2,4-dienylidene]azanium
CID 2770749
methane;1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole;iodide
CID 160920219
dimethyl-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]azanium
CID 18526952
(2E)-1-(4-ethylphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanone
CID 2339263

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]phenyl]diazenyl]benzoate?
The IUPAC name of methyl 4-[[4-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]phenyl]diazenyl]benzoate (CID 4638678) is methyl 4-[[4-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]phenyl]diazenyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]phenyl]diazenyl]benzoate?
The canonical SMILES for methyl 4-[[4-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]phenyl]diazenyl]benzoate is COC(=O)c1ccc(/N=N/c2ccc(C=CC=C3N(C)c4ccccc4C3(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]phenyl]diazenyl]benzoate?
The InChIKey is HMPIQQFKRVJAKB-LYUFVSKESA-N. The full InChI is InChI=1S/C28H27N3O2/c1-28(2)24-9-5-6-10-25(24)31(3)26(28)11-7-8-20-12-16-22(17-13-20)29-30-23-18-14-21(15-19-23)27(32)33-4/h5-19H,1-4H3/b8-7?,26-11?,30-29+.
What are the key properties of methyl 4-[[4-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]phenyl]diazenyl]benzoate?
methyl 4-[[4-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]phenyl]diazenyl]benzoate has a molecular weight of 437.54 g/mol, XLogP of 7.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]phenyl]diazenyl]benzoate is sourced from PubChem (CID 4638678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).