3,6-bis[2-(4-methylpentyl)-1H-indol-3-yl]cyclohexane-1,2,4,5-tetrone

C34H38N2O4 — CID 57020292

IUPAC3,6-bis[2-(4-methylpentyl)-1H-indol-3-yl]cyclohexane-1,2,4,5-tetrone
SMILESCC(C)CCCc1[nH]c2ccccc2c1C1C(=O)C(=O)C(c2c(CCCC(C)C)[nH]c3ccccc23)C(=O)C1=O
InChIInChI=1S/C34H38N2O4/c1-19(2)11-9-17-25-27(21-13-5-7-15-23(21)35-25)29-31(37)33(39)30(34(40)32(29)38)28-22-14-6-8-16-24(22)36-26(28)18-10-12-20(3)4/h5-8,13-16,19-20,29-30,35-36H,9-12,17-18H2,1-4H3
InChIKeyBRLLKOWMHMGJEI-UHFFFAOYSA-N
MW538.69 g/mol
LogP6.76
Rot. Bonds10

About 3,6-bis[2-(4-methylpentyl)-1H-indol-3-yl]cyclohexane-1,2,4,5-tetrone

3,6-bis[2-(4-methylpentyl)-1H-indol-3-yl]cyclohexane-1,2,4,5-tetrone (PubChem CID 57020292) has the molecular formula C34H38N2O4 and a molecular weight of 538.69 g/mol. Its IUPAC name is 3,6-bis[2-(4-methylpentyl)-1H-indol-3-yl]cyclohexane-1,2,4,5-tetrone.

Molecular Properties

Compound Name3,6-bis[2-(4-methylpentyl)-1H-indol-3-yl]cyclohexane-1,2,4,5-tetrone
PubChem CID57020292
Molecular FormulaC34H38N2O4
Molecular Weight538.69 g/mol
Exact Mass538.28
IUPAC Name3,6-bis[2-(4-methylpentyl)-1H-indol-3-yl]cyclohexane-1,2,4,5-tetrone
SMILESCC(C)CCCc1[nH]c2ccccc2c1C1C(=O)C(=O)C(c2c(CCCC(C)C)[nH]c3ccccc23)C(=O)C1=O
InChIInChI=1S/C34H38N2O4/c1-19(2)11-9-17-25-27(21-13-5-7-15-23(21)35-25)29-31(37)33(39)30(34(40)32(29)38)28-22-14-6-8-16-24(22)36-26(28)18-10-12-20(3)4/h5-8,13-16,19-20,29-30,35-36H,9-12,17-18H2,1-4H3
InChIKeyBRLLKOWMHMGJEI-UHFFFAOYSA-N
XLogP6.76
TPSA99.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[2,3,5,6-tetraoxo-4-(2-propyl-1H-indol-3-yl)cyclohexyl]-1H-indole-2-carboxylic acid
CID 57307773
2-(5-methylhexyl)-1H-quinolin-4-one
CID 162656936
3-[4-(2-butyl-1H-indol-3-yl)-2,3,5,6-tetraoxocyclohexyl]-5-chloro-1H-indole-2-carboxylic acid
CID 91255155
2-propyl-1H-indole-3-thiol
CID 130013090
2-octyl-3-phenyl-1H-quinolin-4-one
CID 135391605
2-(4-methylpentyl)-1H-indole
CID 18761636
3-hydroxy-2-octyl-1H-quinolin-4-one
CID 50915414
2-(3-methoxypropyl)-1H-indole-3-carbaldehyde
CID 87256999
N-(4-methylpentyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 65333957
(1R)-4-methyl-1-(2-methyl-1H-indol-3-yl)pentan-1-amine
CID 171206865
ethyl 2-(3-oxo-1,4-dihydrofuro[3,4-b]indol-1-yl)propanoate
CID 23245119
2-(3-bromo-1H-indol-2-yl)ethanamine
CID 84629371

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[2-(4-methylpentyl)-1H-indol-3-yl]cyclohexane-1,2,4,5-tetrone?
The IUPAC name of 3,6-bis[2-(4-methylpentyl)-1H-indol-3-yl]cyclohexane-1,2,4,5-tetrone (CID 57020292) is 3,6-bis[2-(4-methylpentyl)-1H-indol-3-yl]cyclohexane-1,2,4,5-tetrone.
What is the SMILES notation for 3,6-bis[2-(4-methylpentyl)-1H-indol-3-yl]cyclohexane-1,2,4,5-tetrone?
The canonical SMILES for 3,6-bis[2-(4-methylpentyl)-1H-indol-3-yl]cyclohexane-1,2,4,5-tetrone is CC(C)CCCc1[nH]c2ccccc2c1C1C(=O)C(=O)C(c2c(CCCC(C)C)[nH]c3ccccc23)C(=O)C1=O.
What is the InChIKey of 3,6-bis[2-(4-methylpentyl)-1H-indol-3-yl]cyclohexane-1,2,4,5-tetrone?
The InChIKey is BRLLKOWMHMGJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N2O4/c1-19(2)11-9-17-25-27(21-13-5-7-15-23(21)35-25)29-31(37)33(39)30(34(40)32(29)38)28-22-14-6-8-16-24(22)36-26(28)18-10-12-20(3)4/h5-8,13-16,19-20,29-30,35-36H,9-12,17-18H2,1-4H3.
What are the key properties of 3,6-bis[2-(4-methylpentyl)-1H-indol-3-yl]cyclohexane-1,2,4,5-tetrone?
3,6-bis[2-(4-methylpentyl)-1H-indol-3-yl]cyclohexane-1,2,4,5-tetrone has a molecular weight of 538.69 g/mol, XLogP of 6.76, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[2-(4-methylpentyl)-1H-indol-3-yl]cyclohexane-1,2,4,5-tetrone is sourced from PubChem (CID 57020292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).