[6-(4-ethenyl-4-fluorocyclohexyl)oxy-5-(7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-3-pyridinyl]methanamine

C23H28FN4O2+ — CID 135278699

IUPAC[6-(4-ethenyl-4-fluorocyclohexyl)oxy-5-(7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-3-pyridinyl]methanamine
SMILESC=CC1(F)CCC(Oc2ncc(CN)cc2-c2cc(C)[n+](OC)c3[nH]ccc23)CC1
InChIInChI=1S/C23H27FN4O2/c1-4-23(24)8-5-17(6-9-23)30-22-20(12-16(13-25)14-27-22)19-11-15(2)28(29-3)21-18(19)7-10-26-21/h4,7,10-12,14,17H,1,5-6,8-9,13,25H2,2-3H3/p+1
InChIKeyQINOBYYSAYMIIP-UHFFFAOYSA-O
MW411.50 g/mol
LogP3.56
Rot. Bonds6

About [6-(4-ethenyl-4-fluorocyclohexyl)oxy-5-(7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-3-pyridinyl]methanamine

[6-(4-ethenyl-4-fluorocyclohexyl)oxy-5-(7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-3-pyridinyl]methanamine (PubChem CID 135278699) has the molecular formula C23H28FN4O2+ and a molecular weight of 411.50 g/mol. Its IUPAC name is [6-(4-ethenyl-4-fluorocyclohexyl)oxy-5-(7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-3-pyridinyl]methanamine.

Molecular Properties

Compound Name[6-(4-ethenyl-4-fluorocyclohexyl)oxy-5-(7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-3-pyridinyl]methanamine
PubChem CID135278699
Molecular FormulaC23H28FN4O2+
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name[6-(4-ethenyl-4-fluorocyclohexyl)oxy-5-(7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-3-pyridinyl]methanamine
SMILESC=CC1(F)CCC(Oc2ncc(CN)cc2-c2cc(C)[n+](OC)c3[nH]ccc23)CC1
InChIInChI=1S/C23H27FN4O2/c1-4-23(24)8-5-17(6-9-23)30-22-20(12-16(13-25)14-27-22)19-11-15(2)28(29-3)21-18(19)7-10-26-21/h4,7,10-12,14,17H,1,5-6,8-9,13,25H2,2-3H3/p+1
InChIKeyQINOBYYSAYMIIP-UHFFFAOYSA-O
XLogP3.56
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(4-ethenyl-4-fluorocyclohexyl)oxy-5-(7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-3-pyridinyl]methanamine?
The IUPAC name of [6-(4-ethenyl-4-fluorocyclohexyl)oxy-5-(7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-3-pyridinyl]methanamine (CID 135278699) is [6-(4-ethenyl-4-fluorocyclohexyl)oxy-5-(7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-3-pyridinyl]methanamine.
What is the SMILES notation for [6-(4-ethenyl-4-fluorocyclohexyl)oxy-5-(7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-3-pyridinyl]methanamine?
The canonical SMILES for [6-(4-ethenyl-4-fluorocyclohexyl)oxy-5-(7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-3-pyridinyl]methanamine is C=CC1(F)CCC(Oc2ncc(CN)cc2-c2cc(C)[n+](OC)c3[nH]ccc23)CC1.
What is the InChIKey of [6-(4-ethenyl-4-fluorocyclohexyl)oxy-5-(7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-3-pyridinyl]methanamine?
The InChIKey is QINOBYYSAYMIIP-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27FN4O2/c1-4-23(24)8-5-17(6-9-23)30-22-20(12-16(13-25)14-27-22)19-11-15(2)28(29-3)21-18(19)7-10-26-21/h4,7,10-12,14,17H,1,5-6,8-9,13,25H2,2-3H3/p+1.
What are the key properties of [6-(4-ethenyl-4-fluorocyclohexyl)oxy-5-(7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-3-pyridinyl]methanamine?
[6-(4-ethenyl-4-fluorocyclohexyl)oxy-5-(7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-3-pyridinyl]methanamine has a molecular weight of 411.50 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-ethenyl-4-fluorocyclohexyl)oxy-5-(7-methoxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-3-pyridinyl]methanamine is sourced from PubChem (CID 135278699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).