ethyl 4-[2-(3-fluorobenzoyl)imino-6-(2-hydroxyethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate

C25H28FN3O5 — CID 147679942

IUPACethyl 4-[2-(3-fluorobenzoyl)imino-6-(2-hydroxyethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(N2/C(=N/C(=O)c3cccc(F)c3)Cc3cnc(OCCO)cc32)CC1
InChIInChI=1S/C25H28FN3O5/c1-2-33-25(32)16-6-8-20(9-7-16)29-21-14-23(34-11-10-30)27-15-18(21)13-22(29)28-24(31)17-4-3-5-19(26)12-17/h3-5,12,14-16,20,30H,2,6-11,13H2,1H3/b28-22+
InChIKeyGOXRBIAQPNDLIE-XAYXJRQQSA-N
MW469.51 g/mol
LogP3.32
Rot. Bonds7

About ethyl 4-[2-(3-fluorobenzoyl)imino-6-(2-hydroxyethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate

ethyl 4-[2-(3-fluorobenzoyl)imino-6-(2-hydroxyethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate (PubChem CID 147679942) has the molecular formula C25H28FN3O5 and a molecular weight of 469.51 g/mol. Its IUPAC name is ethyl 4-[2-(3-fluorobenzoyl)imino-6-(2-hydroxyethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3-fluorobenzoyl)imino-6-(2-hydroxyethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate
PubChem CID147679942
Molecular FormulaC25H28FN3O5
Molecular Weight469.51 g/mol
Exact Mass469.20
IUPAC Nameethyl 4-[2-(3-fluorobenzoyl)imino-6-(2-hydroxyethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(N2/C(=N/C(=O)c3cccc(F)c3)Cc3cnc(OCCO)cc32)CC1
InChIInChI=1S/C25H28FN3O5/c1-2-33-25(32)16-6-8-20(9-7-16)29-21-14-23(34-11-10-30)27-15-18(21)13-22(29)28-24(31)17-4-3-5-19(26)12-17/h3-5,12,14-16,20,30H,2,6-11,13H2,1H3/b28-22+
InChIKeyGOXRBIAQPNDLIE-XAYXJRQQSA-N
XLogP3.32
TPSA101.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cis-ethyl 4-((E)-2-(3-fluorobenzoylimino)-6-(2-hydroxyethoxy)-2,3-dihydro-1H-imidazo[4,5-c]pyridin-1-yl)cyclohexanecarboxylate
CID 56650350
4-[4-fluoro-3-[(3R)-oxolan-3-yl]oxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 60039325
4-[2-[(3-Fluorobenzoyl)amino]-6-(2-hydroxyethoxy)imidazo[4,5-c]pyridin-1-yl]cyclohexane-1-carboxylic acid
CID 66729006
4-[4-fluoro-3-(oxolan-3-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 68437423
4-fluoro-N-[1-[4-hydroxy-4-(methylcarbamoyl)cyclohexyl]-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
CID 147118467
N-[1-[4-(3,3-difluoroazetidine-1-carbonyl)cyclohexyl]-6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3-fluorobenzamide
CID 147142948
3-fluoro-N-[6-[2-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]ethoxy]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
CID 147532810
4-fluoro-N-[6-(2-hydroxyethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
CID 147675775
3-fluoro-N-[6-(2-piperidin-1-ylethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
CID 147902809
methyl 4-[2-(4-fluorobenzoyl)imino-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate
CID 147916193
N-[1-(4-carbamoylcyclohexyl)-6-(2-piperidin-1-ylethoxy)-3H-pyrrolo[3,2-c]pyridin-2-ylidene]-3,5-difluorobenzamide
CID 148401252
4-fluoro-N-[6-(2-oxoethoxy)-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-pyrrolo[3,2-c]pyridin-2-ylidene]benzamide
CID 148427000

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-fluorobenzoyl)imino-6-(2-hydroxyethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[2-(3-fluorobenzoyl)imino-6-(2-hydroxyethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate (CID 147679942) is ethyl 4-[2-(3-fluorobenzoyl)imino-6-(2-hydroxyethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3-fluorobenzoyl)imino-6-(2-hydroxyethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(3-fluorobenzoyl)imino-6-(2-hydroxyethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(N2/C(=N/C(=O)c3cccc(F)c3)Cc3cnc(OCCO)cc32)CC1.
What is the InChIKey of ethyl 4-[2-(3-fluorobenzoyl)imino-6-(2-hydroxyethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate?
The InChIKey is GOXRBIAQPNDLIE-XAYXJRQQSA-N. The full InChI is InChI=1S/C25H28FN3O5/c1-2-33-25(32)16-6-8-20(9-7-16)29-21-14-23(34-11-10-30)27-15-18(21)13-22(29)28-24(31)17-4-3-5-19(26)12-17/h3-5,12,14-16,20,30H,2,6-11,13H2,1H3/b28-22+.
What are the key properties of ethyl 4-[2-(3-fluorobenzoyl)imino-6-(2-hydroxyethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate?
ethyl 4-[2-(3-fluorobenzoyl)imino-6-(2-hydroxyethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 469.51 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3-fluorobenzoyl)imino-6-(2-hydroxyethoxy)-3H-pyrrolo[3,2-c]pyridin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 147679942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).