(4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;oxalic acid

C22H25N3O5 — CID 154735098

IUPAC(4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;oxalic acid
SMILESCOc1ccc(C/N=N/C=C2N(C)c3ccccc3C2(C)C)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H23N3O.C2H2O4/c1-20(2)17-7-5-6-8-18(17)23(3)19(20)14-22-21-13-15-9-11-16(24-4)12-10-15;3-1(4)2(5)6/h5-12,14H,13H2,1-4H3;(H,3,4)(H,5,6)/b19-14?,22-21+;
InChIKeyPHYFCAJASOJAJM-SSXGXETGSA-N
MW411.46 g/mol
LogP4.07
Rot. Bonds4

About (4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;oxalic acid

(4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;oxalic acid (PubChem CID 154735098) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;oxalic acid.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;oxalic acid
PubChem CID154735098
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name(4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;oxalic acid
SMILESCOc1ccc(C/N=N/C=C2N(C)c3ccccc3C2(C)C)cc1.O=C(O)C(=O)O
InChIInChI=1S/C20H23N3O.C2H2O4/c1-20(2)17-7-5-6-8-18(17)23(3)19(20)14-22-21-13-15-9-11-16(24-4)12-10-15;3-1(4)2(5)6/h5-12,14H,13H2,1-4H3;(H,3,4)(H,5,6)/b19-14?,22-21+;
InChIKeyPHYFCAJASOJAJM-SSXGXETGSA-N
XLogP4.07
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate
CID 170844503
(4-methoxyphenyl)methyl-[(1,3,3-trimethyl-5-nitroindol-2-ylidene)methyl]diazene;methyl hydrogen sulfate
CID 154735086
(E,1E)-4-(4-methoxyphenyl)-1-(1,3,3-trimethylindol-2-ylidene)but-3-en-2-one
CID 2326972
(4-ethoxyphenyl)-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]diazene
CID 3034442
4-methoxy-N-methyl-N-[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl]benzenesulfonamide
CID 2497674
1,3,3-trimethyl-2-(nitrosomethylidene)indole
CID 4625557
N-(4-methoxyphenyl)-2-(1,3,3-trimethylindol-2-ylidene)ethanimine;hydrochloride
CID 170839740
(4-methoxyphenyl)-methyl-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]azanium
CID 72728773
(2-phenoxyphenyl)-[(E)-(1,3,3-trimethylindol-2-ylidene)methyl]diazene
CID 59248268
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 3359940
1-(2-methoxyphenoxy)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 5162027
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;oxalic acid?
The IUPAC name of (4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;oxalic acid (CID 154735098) is (4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;oxalic acid.
What is the SMILES notation for (4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;oxalic acid?
The canonical SMILES for (4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;oxalic acid is COc1ccc(C/N=N/C=C2N(C)c3ccccc3C2(C)C)cc1.O=C(O)C(=O)O.
What is the InChIKey of (4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;oxalic acid?
The InChIKey is PHYFCAJASOJAJM-SSXGXETGSA-N. The full InChI is InChI=1S/C20H23N3O.C2H2O4/c1-20(2)17-7-5-6-8-18(17)23(3)19(20)14-22-21-13-15-9-11-16(24-4)12-10-15;3-1(4)2(5)6/h5-12,14H,13H2,1-4H3;(H,3,4)(H,5,6)/b19-14?,22-21+;.
What are the key properties of (4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;oxalic acid?
(4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;oxalic acid has a molecular weight of 411.46 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl-[(1,3,3-trimethylindol-2-ylidene)methyl]diazene;oxalic acid is sourced from PubChem (CID 154735098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).