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

C28H32N2O2 — CID 7288663

IUPAC2-[C-butyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohexane-1,3-dione
SMILESCCCC/C(=N\CCc1c(C)[nH]c2ccccc12)C1C(=O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C28H32N2O2/c1-3-4-13-25(29-16-15-22-19(2)30-24-14-9-8-12-23(22)24)28-26(31)17-21(18-27(28)32)20-10-6-5-7-11-20/h5-12,14,21,28,30H,3-4,13,15-18H2,1-2H3/b29-25+
InChIKeyBVYXFRLULJQVGN-XLVZBRSZSA-N
MW428.58 g/mol
LogP5.98
Rot. Bonds8

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

2-[C-butyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohexane-1,3-dione (PubChem CID 7288663) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-[C-butyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[C-butyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohexane-1,3-dione
PubChem CID7288663
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name2-[C-butyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohexane-1,3-dione
SMILESCCCC/C(=N\CCc1c(C)[nH]c2ccccc12)C1C(=O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C28H32N2O2/c1-3-4-13-25(29-16-15-22-19(2)30-24-14-9-8-12-23(22)24)28-26(31)17-21(18-27(28)32)20-10-6-5-7-11-20/h5-12,14,21,28,30H,3-4,13,15-18H2,1-2H3/b29-25+
InChIKeyBVYXFRLULJQVGN-XLVZBRSZSA-N
XLogP5.98
TPSA62.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze 2-[C-butyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohexane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[N-[2-(2-methyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione
CID 7288659
2-[N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione
CID 7120421
2-[N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]cyclohexane-1,3-dione
CID 7288525
1-[(4R)-2-hydroxy-6-[2-(2-methyl-1H-indol-3-yl)ethylimino]-4-phenylcyclohexen-1-yl]ethanone
CID 135593682
2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione
CID 7370063
2-(1-hydroxypentylidene)-3-[2-(2-methyl-5-phenylmethoxy-1H-indol-3-yl)ethylimino]-5-phenylcyclohexan-1-one
CID 135456935
(3S)-3-(4-methoxyphenyl)-5-[2-(2-methyl-1H-indol-3-yl)ethylimino]cyclohexan-1-one
CID 7304141
5-(2-methyl-1H-indol-3-yl)pentan-2-one
CID 116927762
1-[(4R)-6-[2-(2,5-dimethyl-1H-indol-3-yl)ethylimino]-2-hydroxy-4-phenylcyclohexen-1-yl]ethanone
CID 136815419
N'-methyl-4-(2-methyl-1H-indol-3-yl)butanehydrazide
CID 116846510
N'-[2-(2-methyl-1H-indol-3-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111095535
(5R)-5-(4-methoxyphenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]cyclohex-2-en-1-one
CID 1263247

Frequently Asked Questions

What is the IUPAC name of 2-[C-butyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohexane-1,3-dione?
The IUPAC name of 2-[C-butyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohexane-1,3-dione (CID 7288663) is 2-[C-butyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[C-butyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohexane-1,3-dione?
The canonical SMILES for 2-[C-butyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohexane-1,3-dione is CCCC/C(=N\CCc1c(C)[nH]c2ccccc12)C1C(=O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 2-[C-butyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohexane-1,3-dione?
The InChIKey is BVYXFRLULJQVGN-XLVZBRSZSA-N. The full InChI is InChI=1S/C28H32N2O2/c1-3-4-13-25(29-16-15-22-19(2)30-24-14-9-8-12-23(22)24)28-26(31)17-21(18-27(28)32)20-10-6-5-7-11-20/h5-12,14,21,28,30H,3-4,13,15-18H2,1-2H3/b29-25+.
What are the key properties of 2-[C-butyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohexane-1,3-dione?
2-[C-butyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohexane-1,3-dione has a molecular weight of 428.58 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-butyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohexane-1,3-dione is sourced from PubChem (CID 7288663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).