(Z)-2-(5,6-dimethoxy-1H-indol-3-yl)-3-(1H-indol-3-yl)but-2-enedioic acid

C22H18N2O6 — CID 22410568

IUPAC(Z)-2-(5,6-dimethoxy-1H-indol-3-yl)-3-(1H-indol-3-yl)but-2-enedioic acid
SMILESCOc1cc2[nH]cc(/C(C(=O)O)=C(/C(=O)O)c3c[nH]c4ccccc34)c2cc1OC
InChIInChI=1S/C22H18N2O6/c1-29-17-7-12-14(10-24-16(12)8-18(17)30-2)20(22(27)28)19(21(25)26)13-9-23-15-6-4-3-5-11(13)15/h3-10,23-24H,1-2H3,(H,25,26)(H,27,28)/b20-19-
InChIKeyMXJYKRRQDVVNEZ-VXPUYCOJSA-N
MW406.39 g/mol
LogP3.75
Rot. Bonds6

About (Z)-2-(5,6-dimethoxy-1H-indol-3-yl)-3-(1H-indol-3-yl)but-2-enedioic acid

(Z)-2-(5,6-dimethoxy-1H-indol-3-yl)-3-(1H-indol-3-yl)but-2-enedioic acid (PubChem CID 22410568) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is (Z)-2-(5,6-dimethoxy-1H-indol-3-yl)-3-(1H-indol-3-yl)but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-(5,6-dimethoxy-1H-indol-3-yl)-3-(1H-indol-3-yl)but-2-enedioic acid
PubChem CID22410568
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name(Z)-2-(5,6-dimethoxy-1H-indol-3-yl)-3-(1H-indol-3-yl)but-2-enedioic acid
SMILESCOc1cc2[nH]cc(/C(C(=O)O)=C(/C(=O)O)c3c[nH]c4ccccc34)c2cc1OC
InChIInChI=1S/C22H18N2O6/c1-29-17-7-12-14(10-24-16(12)8-18(17)30-2)20(22(27)28)19(21(25)26)13-9-23-15-6-4-3-5-11(13)15/h3-10,23-24H,1-2H3,(H,25,26)(H,27,28)/b20-19-
InChIKeyMXJYKRRQDVVNEZ-VXPUYCOJSA-N
XLogP3.75
TPSA124.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3-bis(1H-indol-3-yl)but-2-enedioic acid
CID 57224094
5,6-dimethoxy-N-phenyl-1H-indole-3-carboxamide
CID 113206946
N'-(3,4,5-trimethoxybenzoyl)-1H-indole-3-carbohydrazide
CID 30455105
2-chloro-1-(5,6-dimethoxy-1H-indol-3-yl)ethanone
CID 907553
1H-indol-3-yl-(3-methoxy-4-methylphenyl)methanone
CID 43339248
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
3-(3,4-dimethoxybenzoyl)-1H-quinolin-4-one
CID 53337347
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013162
1H-indol-3-yl-(3-methoxythiophen-2-yl)methanone
CID 81127045
N-(2,6-difluorophenyl)-5,6-dimethoxy-1H-indole-3-carboxamide
CID 113207048
N-(3-acetamidophenyl)-5,6-dimethoxy-1H-indole-3-carboxamide
CID 113207001
N'-(3-chloro-4,5-dimethoxybenzoyl)-1H-indole-3-carbohydrazide
CID 30455952

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(5,6-dimethoxy-1H-indol-3-yl)-3-(1H-indol-3-yl)but-2-enedioic acid?
The IUPAC name of (Z)-2-(5,6-dimethoxy-1H-indol-3-yl)-3-(1H-indol-3-yl)but-2-enedioic acid (CID 22410568) is (Z)-2-(5,6-dimethoxy-1H-indol-3-yl)-3-(1H-indol-3-yl)but-2-enedioic acid.
What is the SMILES notation for (Z)-2-(5,6-dimethoxy-1H-indol-3-yl)-3-(1H-indol-3-yl)but-2-enedioic acid?
The canonical SMILES for (Z)-2-(5,6-dimethoxy-1H-indol-3-yl)-3-(1H-indol-3-yl)but-2-enedioic acid is COc1cc2[nH]cc(/C(C(=O)O)=C(/C(=O)O)c3c[nH]c4ccccc34)c2cc1OC.
What is the InChIKey of (Z)-2-(5,6-dimethoxy-1H-indol-3-yl)-3-(1H-indol-3-yl)but-2-enedioic acid?
The InChIKey is MXJYKRRQDVVNEZ-VXPUYCOJSA-N. The full InChI is InChI=1S/C22H18N2O6/c1-29-17-7-12-14(10-24-16(12)8-18(17)30-2)20(22(27)28)19(21(25)26)13-9-23-15-6-4-3-5-11(13)15/h3-10,23-24H,1-2H3,(H,25,26)(H,27,28)/b20-19-.
What are the key properties of (Z)-2-(5,6-dimethoxy-1H-indol-3-yl)-3-(1H-indol-3-yl)but-2-enedioic acid?
(Z)-2-(5,6-dimethoxy-1H-indol-3-yl)-3-(1H-indol-3-yl)but-2-enedioic acid has a molecular weight of 406.39 g/mol, XLogP of 3.75, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(5,6-dimethoxy-1H-indol-3-yl)-3-(1H-indol-3-yl)but-2-enedioic acid is sourced from PubChem (CID 22410568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).