methyl 2-(1-octylpyrrolo[2,3-c]pyridin-5-yl)pyridine-4-carboxylate

C22H27N3O2 — CID 135308411

IUPACmethyl 2-(1-octylpyrrolo[2,3-c]pyridin-5-yl)pyridine-4-carboxylate
SMILESCCCCCCCCn1ccc2cc(-c3cc(C(=O)OC)ccn3)ncc21
InChIInChI=1S/C22H27N3O2/c1-3-4-5-6-7-8-12-25-13-10-17-14-20(24-16-21(17)25)19-15-18(9-11-23-19)22(26)27-2/h9-11,13-16H,3-8,12H2,1-2H3
InChIKeyIFLPPHUTBXEUGC-UHFFFAOYSA-N
MW365.48 g/mol
LogP5.25
Rot. Bonds9

About methyl 2-(1-octylpyrrolo[2,3-c]pyridin-5-yl)pyridine-4-carboxylate

methyl 2-(1-octylpyrrolo[2,3-c]pyridin-5-yl)pyridine-4-carboxylate (PubChem CID 135308411) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is methyl 2-(1-octylpyrrolo[2,3-c]pyridin-5-yl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-octylpyrrolo[2,3-c]pyridin-5-yl)pyridine-4-carboxylate
PubChem CID135308411
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Namemethyl 2-(1-octylpyrrolo[2,3-c]pyridin-5-yl)pyridine-4-carboxylate
SMILESCCCCCCCCn1ccc2cc(-c3cc(C(=O)OC)ccn3)ncc21
InChIInChI=1S/C22H27N3O2/c1-3-4-5-6-7-8-12-25-13-10-17-14-20(24-16-21(17)25)19-15-18(9-11-23-19)22(26)27-2/h9-11,13-16H,3-8,12H2,1-2H3
InChIKeyIFLPPHUTBXEUGC-UHFFFAOYSA-N
XLogP5.25
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.48
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[1-(5-aminopentyl)pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylate
CID 135308320
methyl 2-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrolo[2,3-c]pyridin-5-yl]pyridine-4-carboxylate
CID 135308475
2-(4-heptoxycarbonyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium
CID 158719684
2-(4-hexoxycarbonyl-2-pyridinyl)pyridine-4-carboxylic acid;ruthenium
CID 158415577
octan-2-yl 2-(4-octan-2-yloxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
CID 59288938
methyl 1-(2-methoxyethyl)indole-5-carboxylate
CID 67169484
5-(2-butoxyethoxy)pentyl 2-[4-[2-[2-(2-butoxyethoxy)ethoxy]ethoxycarbonyl]-2-pyridinyl]pyridine-4-carboxylate
CID 159072867
methyl 2-(2-oxodecan-4-yl)pyridine-4-carboxylate
CID 132838409
2-(1-butyl-3-carbamoylpyrrolo[2,3-c]pyridin-5-yl)pyridine-4-carboxylic acid
CID 135308290
methyl 2-(4-ethylphenyl)pyridine-4-carboxylate
CID 172552381
methyl 1-tetradecylpyrrole-3-carboxylate
CID 155368040
methyl 1-[2-(dimethylamino)ethyl]indole-5-carboxylate
CID 118096526

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-octylpyrrolo[2,3-c]pyridin-5-yl)pyridine-4-carboxylate?
The IUPAC name of methyl 2-(1-octylpyrrolo[2,3-c]pyridin-5-yl)pyridine-4-carboxylate (CID 135308411) is methyl 2-(1-octylpyrrolo[2,3-c]pyridin-5-yl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-(1-octylpyrrolo[2,3-c]pyridin-5-yl)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-(1-octylpyrrolo[2,3-c]pyridin-5-yl)pyridine-4-carboxylate is CCCCCCCCn1ccc2cc(-c3cc(C(=O)OC)ccn3)ncc21.
What is the InChIKey of methyl 2-(1-octylpyrrolo[2,3-c]pyridin-5-yl)pyridine-4-carboxylate?
The InChIKey is IFLPPHUTBXEUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-3-4-5-6-7-8-12-25-13-10-17-14-20(24-16-21(17)25)19-15-18(9-11-23-19)22(26)27-2/h9-11,13-16H,3-8,12H2,1-2H3.
What are the key properties of methyl 2-(1-octylpyrrolo[2,3-c]pyridin-5-yl)pyridine-4-carboxylate?
methyl 2-(1-octylpyrrolo[2,3-c]pyridin-5-yl)pyridine-4-carboxylate has a molecular weight of 365.48 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-octylpyrrolo[2,3-c]pyridin-5-yl)pyridine-4-carboxylate is sourced from PubChem (CID 135308411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).