bis(6-carbamoyl-1H-indol-3-yl) (Z)-but-2-enedioate

C22H16N4O6 — CID 67725362

IUPACbis(6-carbamoyl-1H-indol-3-yl) (Z)-but-2-enedioate
SMILESNC(=O)c1ccc2c(OC(=O)/C=C\C(=O)Oc3c[nH]c4cc(C(N)=O)ccc34)c[nH]c2c1
InChIInChI=1S/C22H16N4O6/c23-21(29)11-1-3-13-15(7-11)25-9-17(13)31-19(27)5-6-20(28)32-18-10-26-16-8-12(22(24)30)2-4-14(16)18/h1-10,25-26H,(H2,23,29)(H2,24,30)/b6-5-
InChIKeyWVTATEFXKCLYLE-WAYWQWQTSA-N
MW432.39 g/mol
LogP1.91
Rot. Bonds6

About bis(6-carbamoyl-1H-indol-3-yl) (Z)-but-2-enedioate

bis(6-carbamoyl-1H-indol-3-yl) (Z)-but-2-enedioate (PubChem CID 67725362) has the molecular formula C22H16N4O6 and a molecular weight of 432.39 g/mol. Its IUPAC name is bis(6-carbamoyl-1H-indol-3-yl) (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis(6-carbamoyl-1H-indol-3-yl) (Z)-but-2-enedioate
PubChem CID67725362
Molecular FormulaC22H16N4O6
Molecular Weight432.39 g/mol
Exact Mass432.11
IUPAC Namebis(6-carbamoyl-1H-indol-3-yl) (Z)-but-2-enedioate
SMILESNC(=O)c1ccc2c(OC(=O)/C=C\C(=O)Oc3c[nH]c4cc(C(N)=O)ccc34)c[nH]c2c1
InChIInChI=1S/C22H16N4O6/c23-21(29)11-1-3-13-15(7-11)25-9-17(13)31-19(27)5-6-20(28)32-18-10-26-16-8-12(22(24)30)2-4-14(16)18/h1-10,25-26H,(H2,23,29)(H2,24,30)/b6-5-
InChIKeyWVTATEFXKCLYLE-WAYWQWQTSA-N
XLogP1.91
TPSA170.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.39
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6-carbamoyl-1H-indol-3-yl) dihydrogen phosphate
CID 67724966
(5-bromo-1H-indol-3-yl) prop-2-enoate
CID 102248258
1-(3-bromo-1H-indol-6-yl)ethanone
CID 83897897
3-(2-aminoethyl)-1H-indole-5-carboxamide;(Z)-but-2-enedioic acid
CID 11709509
1H-indol-3-yl 1H-indole-3-carboxylate
CID 90824534
6-oxo-5H-phenanthridine-3-carboxamide
CID 140650320
1H-indol-3-yl 4-aminopentanoate
CID 57023329
4-oxo-1H-quinoline-3,7-dicarbohydrazide
CID 43839929
methyl 3-[(E)-3-oxobut-1-enyl]-1H-indole-6-carboxylate
CID 22627427
methyl (6-nitro-1H-indol-3-yl) carbonate
CID 57207350
3-(2-aminopropyl)-1H-indole-6-carboxylic acid
CID 23071145
8-acetyl-9H-carbazole-2-carboxamide
CID 118680711

Frequently Asked Questions

What is the IUPAC name of bis(6-carbamoyl-1H-indol-3-yl) (Z)-but-2-enedioate?
The IUPAC name of bis(6-carbamoyl-1H-indol-3-yl) (Z)-but-2-enedioate (CID 67725362) is bis(6-carbamoyl-1H-indol-3-yl) (Z)-but-2-enedioate.
What is the SMILES notation for bis(6-carbamoyl-1H-indol-3-yl) (Z)-but-2-enedioate?
The canonical SMILES for bis(6-carbamoyl-1H-indol-3-yl) (Z)-but-2-enedioate is NC(=O)c1ccc2c(OC(=O)/C=C\C(=O)Oc3c[nH]c4cc(C(N)=O)ccc34)c[nH]c2c1.
What is the InChIKey of bis(6-carbamoyl-1H-indol-3-yl) (Z)-but-2-enedioate?
The InChIKey is WVTATEFXKCLYLE-WAYWQWQTSA-N. The full InChI is InChI=1S/C22H16N4O6/c23-21(29)11-1-3-13-15(7-11)25-9-17(13)31-19(27)5-6-20(28)32-18-10-26-16-8-12(22(24)30)2-4-14(16)18/h1-10,25-26H,(H2,23,29)(H2,24,30)/b6-5-.
What are the key properties of bis(6-carbamoyl-1H-indol-3-yl) (Z)-but-2-enedioate?
bis(6-carbamoyl-1H-indol-3-yl) (Z)-but-2-enedioate has a molecular weight of 432.39 g/mol, XLogP of 1.91, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-carbamoyl-1H-indol-3-yl) (Z)-but-2-enedioate is sourced from PubChem (CID 67725362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).