bis(7-carbamoyl-1H-indol-3-yl) 2,3-dihydroxybutanedioate

C22H18N4O8 — CID 67634758

IUPACbis(7-carbamoyl-1H-indol-3-yl) 2,3-dihydroxybutanedioate
SMILESNC(=O)c1cccc2c(OC(=O)C(O)C(O)C(=O)Oc3c[nH]c4c(C(N)=O)cccc34)c[nH]c12
InChIInChI=1S/C22H18N4O8/c23-19(29)11-5-1-3-9-13(7-25-15(9)11)33-21(31)17(27)18(28)22(32)34-14-8-26-16-10(14)4-2-6-12(16)20(24)30/h1-8,17-18,25-28H,(H2,23,29)(H2,24,30)
InChIKeyXFNZGEOTLJYCFB-UHFFFAOYSA-N
MW466.41 g/mol
LogP0.08
Rot. Bonds7

About bis(7-carbamoyl-1H-indol-3-yl) 2,3-dihydroxybutanedioate

bis(7-carbamoyl-1H-indol-3-yl) 2,3-dihydroxybutanedioate (PubChem CID 67634758) has the molecular formula C22H18N4O8 and a molecular weight of 466.41 g/mol. Its IUPAC name is bis(7-carbamoyl-1H-indol-3-yl) 2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namebis(7-carbamoyl-1H-indol-3-yl) 2,3-dihydroxybutanedioate
PubChem CID67634758
Molecular FormulaC22H18N4O8
Molecular Weight466.41 g/mol
Exact Mass466.11
IUPAC Namebis(7-carbamoyl-1H-indol-3-yl) 2,3-dihydroxybutanedioate
SMILESNC(=O)c1cccc2c(OC(=O)C(O)C(O)C(=O)Oc3c[nH]c4c(C(N)=O)cccc34)c[nH]c12
InChIInChI=1S/C22H18N4O8/c23-19(29)11-5-1-3-9-13(7-25-15(9)11)33-21(31)17(27)18(28)22(32)34-14-8-26-16-10(14)4-2-6-12(16)20(24)30/h1-8,17-18,25-28H,(H2,23,29)(H2,24,30)
InChIKeyXFNZGEOTLJYCFB-UHFFFAOYSA-N
XLogP0.08
TPSA210.82 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.41
LogP ≤ 50.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(7-carbamoyl-1H-indol-3-yl) 4-methoxybenzoate
CID 67635886
bis(2-amino-6-carbamoylphenyl) 2,3-dihydroxybutanedioate
CID 174596966
(7-bromo-1H-indol-3-yl) carbamate
CID 175391103
(7-hydroxy-1H-indol-3-yl) acetate
CID 174769311
4-[(7-cyano-1H-indol-3-yl)oxy]-2,3-dihydroxy-4-oxobutanoic acid;quinoline
CID 174660877
8-bromo-4-oxo-1H-quinoline-3-carboxamide
CID 151043662
3-oxo-1,2-dihydroindazole-7-carboxamide
CID 137437210
(4-methoxybenzoyl) 3-carbamoyl-1H-indole-7-carboxylate
CID 175235931
9H-carbazole-1-carboxamide;hydrochloride
CID 141272518
2-(3-carboxy-2,3-dihydroxypropanoyl)oxybenzoic acid
CID 54194776
7-nitro-1H-indole-3-carboxamide
CID 57287877
azane;1H-indole-7-carboxamide
CID 174982702

Frequently Asked Questions

What is the IUPAC name of bis(7-carbamoyl-1H-indol-3-yl) 2,3-dihydroxybutanedioate?
The IUPAC name of bis(7-carbamoyl-1H-indol-3-yl) 2,3-dihydroxybutanedioate (CID 67634758) is bis(7-carbamoyl-1H-indol-3-yl) 2,3-dihydroxybutanedioate.
What is the SMILES notation for bis(7-carbamoyl-1H-indol-3-yl) 2,3-dihydroxybutanedioate?
The canonical SMILES for bis(7-carbamoyl-1H-indol-3-yl) 2,3-dihydroxybutanedioate is NC(=O)c1cccc2c(OC(=O)C(O)C(O)C(=O)Oc3c[nH]c4c(C(N)=O)cccc34)c[nH]c12.
What is the InChIKey of bis(7-carbamoyl-1H-indol-3-yl) 2,3-dihydroxybutanedioate?
The InChIKey is XFNZGEOTLJYCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O8/c23-19(29)11-5-1-3-9-13(7-25-15(9)11)33-21(31)17(27)18(28)22(32)34-14-8-26-16-10(14)4-2-6-12(16)20(24)30/h1-8,17-18,25-28H,(H2,23,29)(H2,24,30).
What are the key properties of bis(7-carbamoyl-1H-indol-3-yl) 2,3-dihydroxybutanedioate?
bis(7-carbamoyl-1H-indol-3-yl) 2,3-dihydroxybutanedioate has a molecular weight of 466.41 g/mol, XLogP of 0.08, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-carbamoyl-1H-indol-3-yl) 2,3-dihydroxybutanedioate is sourced from PubChem (CID 67634758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).