3-[2-[5-(hydroxymethyl)-1H-indol-3-yl]-3,4-dioxocyclobuten-1-yl]-1H-indole-5-carbonitrile

C22H13N3O3 — CID 135210329

IUPAC3-[2-[5-(hydroxymethyl)-1H-indol-3-yl]-3,4-dioxocyclobuten-1-yl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(-c3c(-c4c[nH]c5ccc(CO)cc45)c(=O)c3=O)c2c1
InChIInChI=1S/C22H13N3O3/c23-7-11-1-3-17-13(5-11)15(8-24-17)19-20(22(28)21(19)27)16-9-25-18-4-2-12(10-26)6-14(16)18/h1-6,8-9,24-26H,10H2
InChIKeyDHTPANSFJUYLBO-UHFFFAOYSA-N
MW367.36 g/mol
LogP2.94
Rot. Bonds3

About 3-[2-[5-(hydroxymethyl)-1H-indol-3-yl]-3,4-dioxocyclobuten-1-yl]-1H-indole-5-carbonitrile

3-[2-[5-(hydroxymethyl)-1H-indol-3-yl]-3,4-dioxocyclobuten-1-yl]-1H-indole-5-carbonitrile (PubChem CID 135210329) has the molecular formula C22H13N3O3 and a molecular weight of 367.36 g/mol. Its IUPAC name is 3-[2-[5-(hydroxymethyl)-1H-indol-3-yl]-3,4-dioxocyclobuten-1-yl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[2-[5-(hydroxymethyl)-1H-indol-3-yl]-3,4-dioxocyclobuten-1-yl]-1H-indole-5-carbonitrile
PubChem CID135210329
Molecular FormulaC22H13N3O3
Molecular Weight367.36 g/mol
Exact Mass367.10
IUPAC Name3-[2-[5-(hydroxymethyl)-1H-indol-3-yl]-3,4-dioxocyclobuten-1-yl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(-c3c(-c4c[nH]c5ccc(CO)cc45)c(=O)c3=O)c2c1
InChIInChI=1S/C22H13N3O3/c23-7-11-1-3-17-13(5-11)15(8-24-17)19-20(22(28)21(19)27)16-9-25-18-4-2-12(10-26)6-14(16)18/h1-6,8-9,24-26H,10H2
InChIKeyDHTPANSFJUYLBO-UHFFFAOYSA-N
XLogP2.94
TPSA109.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Carmoxirole
CID 57364
2-(2-(1,1-Dimethyl-2-propen-1-yl)-1H-indol-3-yl)-3,6-dihydroxy-5-(7-(3-methyl-2-buten-1-yl)-1H-indol-3-yl)-2,5-cyclohexadiene-1,4-dione
CID 3013166
2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3,6-di-1H-indol-3-yl-
CID 452720
Chromopyrrolic acid
CID 11326613
2,5-Cyclohexadiene-1,4-dione, 2-(2-(1,1-dimethyl-2-propenyl)-1H-indol-3-yl)-3,6-dihydroxy-5-(1H-indol-3-yl)-
CID 452719
5-Carboxytryptamine
CID 19605739
Semicochliodinol A
CID 474302
asterriquinone CT4
CID 10074924
Ochrindole D
CID 10432364
3-[4-(4-Phenyl-piperazin-1-yl)-butyl]-1H-indole-5-carboxylic acid
CID 11280358
3-[4-(4-Phenyl-piperidin-1-yl)-butyl]-1H-indole-5-carboxylic acid
CID 11326368
Cochliodinol
CID 2827

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(hydroxymethyl)-1H-indol-3-yl]-3,4-dioxocyclobuten-1-yl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[2-[5-(hydroxymethyl)-1H-indol-3-yl]-3,4-dioxocyclobuten-1-yl]-1H-indole-5-carbonitrile (CID 135210329) is 3-[2-[5-(hydroxymethyl)-1H-indol-3-yl]-3,4-dioxocyclobuten-1-yl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[2-[5-(hydroxymethyl)-1H-indol-3-yl]-3,4-dioxocyclobuten-1-yl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[2-[5-(hydroxymethyl)-1H-indol-3-yl]-3,4-dioxocyclobuten-1-yl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(-c3c(-c4c[nH]c5ccc(CO)cc45)c(=O)c3=O)c2c1.
What is the InChIKey of 3-[2-[5-(hydroxymethyl)-1H-indol-3-yl]-3,4-dioxocyclobuten-1-yl]-1H-indole-5-carbonitrile?
The InChIKey is DHTPANSFJUYLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N3O3/c23-7-11-1-3-17-13(5-11)15(8-24-17)19-20(22(28)21(19)27)16-9-25-18-4-2-12(10-26)6-14(16)18/h1-6,8-9,24-26H,10H2.
What are the key properties of 3-[2-[5-(hydroxymethyl)-1H-indol-3-yl]-3,4-dioxocyclobuten-1-yl]-1H-indole-5-carbonitrile?
3-[2-[5-(hydroxymethyl)-1H-indol-3-yl]-3,4-dioxocyclobuten-1-yl]-1H-indole-5-carbonitrile has a molecular weight of 367.36 g/mol, XLogP of 2.94, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(hydroxymethyl)-1H-indol-3-yl]-3,4-dioxocyclobuten-1-yl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 135210329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).