2-[N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]cyclohexane-1,3-dione

C22H28N2O2 — CID 7288525

IUPAC2-[N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]cyclohexane-1,3-dione
SMILESCCC/C(=N\CCc1c(C)[nH]c2ccc(C)cc12)C1C(=O)CCCC1=O
InChIInChI=1S/C22H28N2O2/c1-4-6-19(22-20(25)7-5-8-21(22)26)23-12-11-16-15(3)24-18-10-9-14(2)13-17(16)18/h9-10,13,22,24H,4-8,11-12H2,1-3H3/b23-19+
InChIKeyUYXWDGWCTNCBGI-FCDQGJHFSA-N
MW352.48 g/mol
LogP4.51
Rot. Bonds6

About 2-[N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]cyclohexane-1,3-dione

2-[N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]cyclohexane-1,3-dione (PubChem CID 7288525) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-[N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]cyclohexane-1,3-dione
PubChem CID7288525
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name2-[N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]cyclohexane-1,3-dione
SMILESCCC/C(=N\CCc1c(C)[nH]c2ccc(C)cc12)C1C(=O)CCCC1=O
InChIInChI=1S/C22H28N2O2/c1-4-6-19(22-20(25)7-5-8-21(22)26)23-12-11-16-15(3)24-18-10-9-14(2)13-17(16)18/h9-10,13,22,24H,4-8,11-12H2,1-3H3/b23-19+
InChIKeyUYXWDGWCTNCBGI-FCDQGJHFSA-N
XLogP4.51
TPSA62.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.51
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'}

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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
N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]cyclohexanecarboxamide
CID 113086180
2-[N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione
CID 7120421
1-[(4R)-6-[2-(2,5-dimethyl-1H-indol-3-yl)ethylimino]-2-hydroxy-4-phenylcyclohexen-1-yl]ethanone
CID 136815419
1-butyl-3-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]thiourea
CID 43953000
2-methyl-3-propyl-1H-indole-5-sulfonic acid
CID 50887921
N'-[2-(2,5-dimethyl-1H-indol-3-yl)acetyl]-4-oxo-4-pyrrolidin-1-ylbutanehydrazide
CID 3887038
N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]benzamide
CID 113086186
2,6-dimethyl-3-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-4-one
CID 730803
8-methyl-1,2,3,5-tetrahydrocyclopenta[c]quinolin-4-one
CID 22462487
3,6-dimethyl-9H-carbazole
CID 144942624

Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]cyclohexane-1,3-dione (CID 7288525) is 2-[N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]cyclohexane-1,3-dione is CCC/C(=N\CCc1c(C)[nH]c2ccc(C)cc12)C1C(=O)CCCC1=O.
What is the InChIKey of 2-[N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]cyclohexane-1,3-dione?
The InChIKey is UYXWDGWCTNCBGI-FCDQGJHFSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-4-6-19(22-20(25)7-5-8-21(22)26)23-12-11-16-15(3)24-18-10-9-14(2)13-17(16)18/h9-10,13,22,24H,4-8,11-12H2,1-3H3/b23-19+.
What are the key properties of 2-[N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]cyclohexane-1,3-dione?
2-[N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]cyclohexane-1,3-dione has a molecular weight of 352.48 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]cyclohexane-1,3-dione is sourced from PubChem (CID 7288525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).