4-(5-hydroxy-1H-indol-3-yl)-3-(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid

C23H17N3O5 — CID 11165918

IUPAC4-(5-hydroxy-1H-indol-3-yl)-3-(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid
SMILESCOC(=O)c1[nH]c(C(=O)O)c(-c2c[nH]c3ccccc23)c1-c1c[nH]c2ccc(O)cc12
InChIInChI=1S/C23H17N3O5/c1-31-23(30)21-19(15-10-25-17-7-6-11(27)8-13(15)17)18(20(26-21)22(28)29)14-9-24-16-5-3-2-4-12(14)16/h2-10,24-27H,1H3,(H,28,29)
InChIKeyJENKNOSPMIZSJR-UHFFFAOYSA-N
MW415.41 g/mol
LogP4.50
Rot. Bonds4

About 4-(5-hydroxy-1H-indol-3-yl)-3-(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid

4-(5-hydroxy-1H-indol-3-yl)-3-(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid (PubChem CID 11165918) has the molecular formula C23H17N3O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is 4-(5-hydroxy-1H-indol-3-yl)-3-(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(5-hydroxy-1H-indol-3-yl)-3-(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid
PubChem CID11165918
Molecular FormulaC23H17N3O5
Molecular Weight415.41 g/mol
Exact Mass415.12
IUPAC Name4-(5-hydroxy-1H-indol-3-yl)-3-(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid
SMILESCOC(=O)c1[nH]c(C(=O)O)c(-c2c[nH]c3ccccc23)c1-c1c[nH]c2ccc(O)cc12
InChIInChI=1S/C23H17N3O5/c1-31-23(30)21-19(15-10-25-17-7-6-11(27)8-13(15)17)18(20(26-21)22(28)29)14-9-24-16-5-3-2-4-12(14)16/h2-10,24-27H,1H3,(H,28,29)
InChIKeyJENKNOSPMIZSJR-UHFFFAOYSA-N
XLogP4.50
TPSA131.20 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 54.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

Abecarnil
CID 65914
Ethyl 4-(methoxymethyl)-6-(phenylmethoxy)-9H-pyrido(3,4-b)indole-3-carboxylate
CID 121926
Violacein
CID 11053
Chromopyrrolic acid
CID 11326613
5-Hydroxyindoleacetylglycine
CID 440806
3-(5-hydroxy-1-methyl-1H-indol-3-yl)-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327673
Lycogarubin B
CID 11441783
6-Propoxy-4-(methoxymethyl)-beta-carboline-3-carboxylic acid ethyl ester
CID 131889
6-Methoxy-4-methoxymethyl-9H-beta-carboline-3-carboxylic acid ethyl ester
CID 13041788
6-Hydroxy-4-methoxymethyl-beta-carboline-3-carboxylic acid ethyl ester
CID 13392775
N-(4-methoxybenzoyl)tryptophan
CID 2787197
3-(2-acetamidoethyl)-5-methoxy-1H-indole-2-carboxylic acid
CID 608124

Frequently Asked Questions

What is the IUPAC name of 4-(5-hydroxy-1H-indol-3-yl)-3-(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(5-hydroxy-1H-indol-3-yl)-3-(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid (CID 11165918) is 4-(5-hydroxy-1H-indol-3-yl)-3-(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(5-hydroxy-1H-indol-3-yl)-3-(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(5-hydroxy-1H-indol-3-yl)-3-(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid is COC(=O)c1[nH]c(C(=O)O)c(-c2c[nH]c3ccccc23)c1-c1c[nH]c2ccc(O)cc12.
What is the InChIKey of 4-(5-hydroxy-1H-indol-3-yl)-3-(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is JENKNOSPMIZSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O5/c1-31-23(30)21-19(15-10-25-17-7-6-11(27)8-13(15)17)18(20(26-21)22(28)29)14-9-24-16-5-3-2-4-12(14)16/h2-10,24-27H,1H3,(H,28,29).
What are the key properties of 4-(5-hydroxy-1H-indol-3-yl)-3-(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid?
4-(5-hydroxy-1H-indol-3-yl)-3-(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 415.41 g/mol, XLogP of 4.50, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hydroxy-1H-indol-3-yl)-3-(1H-indol-3-yl)-5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 11165918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).