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

C31H38FN3O3 — CID 147531593

IUPACmethyl 4-[6-[(4-ethylpiperidin-1-yl)methyl]-2-(4-fluorobenzoyl)imino-3H-indol-1-yl]cyclohexane-1-carboxylate
SMILESCCC1CCN(Cc2ccc3c(c2)N(C2CCC(C(=O)OC)CC2)/C(=N/C(=O)c2ccc(F)cc2)C3)CC1
InChIInChI=1S/C31H38FN3O3/c1-3-21-14-16-34(17-15-21)20-22-4-5-25-19-29(33-30(36)23-6-10-26(32)11-7-23)35(28(25)18-22)27-12-8-24(9-13-27)31(37)38-2/h4-7,10-11,18,21,24,27H,3,8-9,12-17,19-20H2,1-2H3/b33-29+
InChIKeyFNDKZOOWHIDYPM-XPXRSFDGSA-N
MW519.66 g/mol
LogP5.78
Rot. Bonds6

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

methyl 4-[6-[(4-ethylpiperidin-1-yl)methyl]-2-(4-fluorobenzoyl)imino-3H-indol-1-yl]cyclohexane-1-carboxylate (PubChem CID 147531593) has the molecular formula C31H38FN3O3 and a molecular weight of 519.66 g/mol. Its IUPAC name is methyl 4-[6-[(4-ethylpiperidin-1-yl)methyl]-2-(4-fluorobenzoyl)imino-3H-indol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-[(4-ethylpiperidin-1-yl)methyl]-2-(4-fluorobenzoyl)imino-3H-indol-1-yl]cyclohexane-1-carboxylate
PubChem CID147531593
Molecular FormulaC31H38FN3O3
Molecular Weight519.66 g/mol
Exact Mass519.29
IUPAC Namemethyl 4-[6-[(4-ethylpiperidin-1-yl)methyl]-2-(4-fluorobenzoyl)imino-3H-indol-1-yl]cyclohexane-1-carboxylate
SMILESCCC1CCN(Cc2ccc3c(c2)N(C2CCC(C(=O)OC)CC2)/C(=N/C(=O)c2ccc(F)cc2)C3)CC1
InChIInChI=1S/C31H38FN3O3/c1-3-21-14-16-34(17-15-21)20-22-4-5-25-19-29(33-30(36)23-6-10-26(32)11-7-23)35(28(25)18-22)27-12-8-24(9-13-27)31(37)38-2/h4-7,10-11,18,21,24,27H,3,8-9,12-17,19-20H2,1-2H3/b33-29+
InChIKeyFNDKZOOWHIDYPM-XPXRSFDGSA-N
XLogP5.78
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.66
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[(4-ethylpiperidin-1-yl)methyl]-2-(4-fluorobenzoyl)imino-3H-indol-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[6-[(4-ethylpiperidin-1-yl)methyl]-2-(4-fluorobenzoyl)imino-3H-indol-1-yl]cyclohexane-1-carboxylate (CID 147531593) is methyl 4-[6-[(4-ethylpiperidin-1-yl)methyl]-2-(4-fluorobenzoyl)imino-3H-indol-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[6-[(4-ethylpiperidin-1-yl)methyl]-2-(4-fluorobenzoyl)imino-3H-indol-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[6-[(4-ethylpiperidin-1-yl)methyl]-2-(4-fluorobenzoyl)imino-3H-indol-1-yl]cyclohexane-1-carboxylate is CCC1CCN(Cc2ccc3c(c2)N(C2CCC(C(=O)OC)CC2)/C(=N/C(=O)c2ccc(F)cc2)C3)CC1.
What is the InChIKey of methyl 4-[6-[(4-ethylpiperidin-1-yl)methyl]-2-(4-fluorobenzoyl)imino-3H-indol-1-yl]cyclohexane-1-carboxylate?
The InChIKey is FNDKZOOWHIDYPM-XPXRSFDGSA-N. The full InChI is InChI=1S/C31H38FN3O3/c1-3-21-14-16-34(17-15-21)20-22-4-5-25-19-29(33-30(36)23-6-10-26(32)11-7-23)35(28(25)18-22)27-12-8-24(9-13-27)31(37)38-2/h4-7,10-11,18,21,24,27H,3,8-9,12-17,19-20H2,1-2H3/b33-29+.
What are the key properties of methyl 4-[6-[(4-ethylpiperidin-1-yl)methyl]-2-(4-fluorobenzoyl)imino-3H-indol-1-yl]cyclohexane-1-carboxylate?
methyl 4-[6-[(4-ethylpiperidin-1-yl)methyl]-2-(4-fluorobenzoyl)imino-3H-indol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 519.66 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[(4-ethylpiperidin-1-yl)methyl]-2-(4-fluorobenzoyl)imino-3H-indol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 147531593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).