methyl 4-[2-(4-fluorobenzoyl)imino-6-(hydroxymethyl)-3H-indol-1-yl]cyclohexane-1-carboxylate

C24H25FN2O4 — CID 147232856

IUPACmethyl 4-[2-(4-fluorobenzoyl)imino-6-(hydroxymethyl)-3H-indol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(F)cc3)Cc3ccc(CO)cc32)CC1
InChIInChI=1S/C24H25FN2O4/c1-31-24(30)17-6-10-20(11-7-17)27-21-12-15(14-28)2-3-18(21)13-22(27)26-23(29)16-4-8-19(25)9-5-16/h2-5,8-9,12,17,20,28H,6-7,10-11,13-14H2,1H3/b26-22+
InChIKeyCJGFUSBXVOHOOV-XTCLZLMSSA-N
MW424.47 g/mol
LogP3.65
Rot. Bonds4

About methyl 4-[2-(4-fluorobenzoyl)imino-6-(hydroxymethyl)-3H-indol-1-yl]cyclohexane-1-carboxylate

methyl 4-[2-(4-fluorobenzoyl)imino-6-(hydroxymethyl)-3H-indol-1-yl]cyclohexane-1-carboxylate (PubChem CID 147232856) has the molecular formula C24H25FN2O4 and a molecular weight of 424.47 g/mol. Its IUPAC name is methyl 4-[2-(4-fluorobenzoyl)imino-6-(hydroxymethyl)-3H-indol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(4-fluorobenzoyl)imino-6-(hydroxymethyl)-3H-indol-1-yl]cyclohexane-1-carboxylate
PubChem CID147232856
Molecular FormulaC24H25FN2O4
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Namemethyl 4-[2-(4-fluorobenzoyl)imino-6-(hydroxymethyl)-3H-indol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(F)cc3)Cc3ccc(CO)cc32)CC1
InChIInChI=1S/C24H25FN2O4/c1-31-24(30)17-6-10-20(11-7-17)27-21-12-15(14-28)2-3-18(21)13-22(27)26-23(29)16-4-8-19(25)9-5-16/h2-5,8-9,12,17,20,28H,6-7,10-11,13-14H2,1H3/b26-22+
InChIKeyCJGFUSBXVOHOOV-XTCLZLMSSA-N
XLogP3.65
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[1-[4-(2-methylpropylcarbamoyl)cyclohexyl]-6-(piperidin-1-ylmethyl)-3H-indol-2-ylidene]benzamide
CID 159095968
4-fluoro-N-[6-(2-methoxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
CID 159891757
4-fluoro-N-[6-morpholin-4-yl-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
CID 159365779
3-chloro-4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
CID 160754909
3-cyano-5-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
CID 148616023
4-(methylamino)-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
CID 147187547
methyl 1-[4-(bromomethyl)benzoyl]piperidine-4-carboxylate
CID 102850825
3-fluoro-5-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;3-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;4-methyl-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide;N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]pyridine-3-carboxamide
CID 158109438
methyl 1-[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253585
methyl 4-[[2-(3-fluorophenyl)acetyl]amino]cyclohexane-1-carboxylate
CID 115617162
methyl 1-(2-cyano-4-fluorophenyl)piperidine-4-carboxylate
CID 63673144
methyl 1-(4-fluoro-2-methylphenyl)piperidine-4-carboxylate
CID 143163523

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-fluorobenzoyl)imino-6-(hydroxymethyl)-3H-indol-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[2-(4-fluorobenzoyl)imino-6-(hydroxymethyl)-3H-indol-1-yl]cyclohexane-1-carboxylate (CID 147232856) is methyl 4-[2-(4-fluorobenzoyl)imino-6-(hydroxymethyl)-3H-indol-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(4-fluorobenzoyl)imino-6-(hydroxymethyl)-3H-indol-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[2-(4-fluorobenzoyl)imino-6-(hydroxymethyl)-3H-indol-1-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(N2/C(=N/C(=O)c3ccc(F)cc3)Cc3ccc(CO)cc32)CC1.
What is the InChIKey of methyl 4-[2-(4-fluorobenzoyl)imino-6-(hydroxymethyl)-3H-indol-1-yl]cyclohexane-1-carboxylate?
The InChIKey is CJGFUSBXVOHOOV-XTCLZLMSSA-N. The full InChI is InChI=1S/C24H25FN2O4/c1-31-24(30)17-6-10-20(11-7-17)27-21-12-15(14-28)2-3-18(21)13-22(27)26-23(29)16-4-8-19(25)9-5-16/h2-5,8-9,12,17,20,28H,6-7,10-11,13-14H2,1H3/b26-22+.
What are the key properties of methyl 4-[2-(4-fluorobenzoyl)imino-6-(hydroxymethyl)-3H-indol-1-yl]cyclohexane-1-carboxylate?
methyl 4-[2-(4-fluorobenzoyl)imino-6-(hydroxymethyl)-3H-indol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 424.47 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-fluorobenzoyl)imino-6-(hydroxymethyl)-3H-indol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 147232856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).