3-(2-cyclohexyl-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione

C20H19NO4 — CID 101212718

IUPAC3-(2-cyclohexyl-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(O)C(=O)C(c2c(C3CCCCC3)[nH]c3ccccc23)=C1O
InChIInChI=1S/C20H19NO4/c22-14-10-15(23)20(25)17(19(14)24)16-12-8-4-5-9-13(12)21-18(16)11-6-2-1-3-7-11/h4-5,8-11,21-22,25H,1-3,6-7H2
InChIKeyFVDWKNGPNOLEKS-UHFFFAOYSA-N
MW337.38 g/mol
LogP4.08
Rot. Bonds2

About 3-(2-cyclohexyl-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione

3-(2-cyclohexyl-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione (PubChem CID 101212718) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 3-(2-cyclohexyl-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-(2-cyclohexyl-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
PubChem CID101212718
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name3-(2-cyclohexyl-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=C(O)C(=O)C(c2c(C3CCCCC3)[nH]c3ccccc23)=C1O
InChIInChI=1S/C20H19NO4/c22-14-10-15(23)20(25)17(19(14)24)16-12-8-4-5-9-13(12)21-18(16)11-6-2-1-3-7-11/h4-5,8-11,21-22,25H,1-3,6-7H2
InChIKeyFVDWKNGPNOLEKS-UHFFFAOYSA-N
XLogP4.08
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze 3-(2-cyclohexyl-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione with MolForge

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Related Compounds

2-cyclononyl-3-methyl-1H-indole
CID 173177369
2-cyclobutyl-3-methyl-1H-indole
CID 91217757
cyclooctyl-(2-methyl-1H-indol-3-yl)methanone
CID 65018781
3-(4-chlorophenyl)sulfanyl-2-cyclohexyl-1H-quinolin-4-one
CID 154707679
2-cyclooctyl-3-(6-methoxy-3,4-dihydronaphthalen-1-yl)-1H-indole
CID 134900550
4-(2-cyclopropyl-1H-indol-3-yl)cyclohexan-1-ol
CID 69112846
2-cycloheptyl-1-(2-methyl-1H-indol-3-yl)ethanone
CID 114457307
ethyl 2-amino-3-(2-cyclohexyl-1H-indol-3-yl)propanoate
CID 44719141
3-(1-benzofuran-7-yl)-4-(2-cyclopropyl-1H-indol-3-yl)pyrrole-2,5-dione
CID 69372212
2-[cyclopentyl(methyl)amino]-1H-indole-3-carboxylic acid
CID 115146311
3-(cyclooctyliminomethyl)-1H-indol-2-ol
CID 2256129
6-hydroxy-3-(2-hydroxy-1H-indol-3-yl)-7-(2-oxoindol-3-yl)-5H-pyrrolo[2,3-f]indol-2-one
CID 135466349

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexyl-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-(2-cyclohexyl-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione (CID 101212718) is 3-(2-cyclohexyl-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-(2-cyclohexyl-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-(2-cyclohexyl-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione is O=C1C=C(O)C(=O)C(c2c(C3CCCCC3)[nH]c3ccccc23)=C1O.
What is the InChIKey of 3-(2-cyclohexyl-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is FVDWKNGPNOLEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c22-14-10-15(23)20(25)17(19(14)24)16-12-8-4-5-9-13(12)21-18(16)11-6-2-1-3-7-11/h4-5,8-11,21-22,25H,1-3,6-7H2.
What are the key properties of 3-(2-cyclohexyl-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione?
3-(2-cyclohexyl-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 337.38 g/mol, XLogP of 4.08, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexyl-1H-indol-3-yl)-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 101212718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).