2-[N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione

C26H28N2O3 — CID 7120421

IUPAC2-[N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione
SMILESCOc1ccc2[nH]c(C)c(CC/N=C(\C)C3C(=O)CC(c4ccccc4)CC3=O)c2c1
InChIInChI=1S/C26H28N2O3/c1-16-21(22-15-20(31-3)9-10-23(22)28-16)11-12-27-17(2)26-24(29)13-19(14-25(26)30)18-7-5-4-6-8-18/h4-10,15,19,26,28H,11-14H2,1-3H3/b27-17+
InChIKeyIEVNWCAJUFRAKP-WPWMEQJKSA-N
MW416.52 g/mol
LogP4.82
Rot. Bonds6

About 2-[N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione

2-[N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione (PubChem CID 7120421) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione
PubChem CID7120421
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name2-[N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione
SMILESCOc1ccc2[nH]c(C)c(CC/N=C(\C)C3C(=O)CC(c4ccccc4)CC3=O)c2c1
InChIInChI=1S/C26H28N2O3/c1-16-21(22-15-20(31-3)9-10-23(22)28-16)11-12-27-17(2)26-24(29)13-19(14-25(26)30)18-7-5-4-6-8-18/h4-10,15,19,26,28H,11-14H2,1-3H3/b27-17+
InChIKeyIEVNWCAJUFRAKP-WPWMEQJKSA-N
XLogP4.82
TPSA71.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[N-[2-(2-methyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione
CID 7288659
2-[C-butyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohexane-1,3-dione
CID 7288663
1-[(4R)-6-[2-(2,5-dimethyl-1H-indol-3-yl)ethylimino]-2-hydroxy-4-phenylcyclohexen-1-yl]ethanone
CID 136815419
(3S)-3-(4-methoxyphenyl)-5-[2-(2-methyl-1H-indol-3-yl)ethylimino]cyclohexan-1-one
CID 7304141
2-(1-hydroxypentylidene)-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]-5-phenylcyclohexan-1-one
CID 135456935
1-[(4R)-2-hydroxy-6-[2-(2-methyl-1H-indol-3-yl)ethylimino]-4-phenylcyclohexen-1-yl]ethanone
CID 135593682
2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethylideneamino]guanidine
CID 69150487
(5R)-5-(4-methoxyphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]cyclohex-2-en-1-one
CID 1263247
2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 3586267
[acetyloxy(phenyl)methyl] 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetate
CID 70621341
N-[3-(5-methoxy-2-methyl-1H-indol-3-yl)propyl]cyclopropanamine
CID 98032942
N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]cyclobutanecarboxamide
CID 113086137

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione?
The IUPAC name of 2-[N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione (CID 7120421) is 2-[N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione?
The canonical SMILES for 2-[N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione is COc1ccc2[nH]c(C)c(CC/N=C(\C)C3C(=O)CC(c4ccccc4)CC3=O)c2c1.
What is the InChIKey of 2-[N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione?
The InChIKey is IEVNWCAJUFRAKP-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-16-21(22-15-20(31-3)9-10-23(22)28-16)11-12-27-17(2)26-24(29)13-19(14-25(26)30)18-7-5-4-6-8-18/h4-10,15,19,26,28H,11-14H2,1-3H3/b27-17+.
What are the key properties of 2-[N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione?
2-[N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione has a molecular weight of 416.52 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione is sourced from PubChem (CID 7120421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).