methyl 4-[(3-bromo-1-ethylpyrrolo[3,2-c]pyridin-6-yl)carbamoyl]cyclohexa-1,5-diene-1-carboxylate

C18H18BrN3O3 — CID 90334201

IUPACmethyl 4-[(3-bromo-1-ethylpyrrolo[3,2-c]pyridin-6-yl)carbamoyl]cyclohexa-1,5-diene-1-carboxylate
SMILESCCn1cc(Br)c2cnc(NC(=O)C3C=CC(C(=O)OC)=CC3)cc21
InChIInChI=1S/C18H18BrN3O3/c1-3-22-10-14(19)13-9-20-16(8-15(13)22)21-17(23)11-4-6-12(7-5-11)18(24)25-2/h4,6-11H,3,5H2,1-2H3,(H,20,21,23)
InChIKeyPXJCJYNDVGCSLQ-UHFFFAOYSA-N
MW404.26 g/mol
LogP3.43
Rot. Bonds4

About methyl 4-[(3-bromo-1-ethylpyrrolo[3,2-c]pyridin-6-yl)carbamoyl]cyclohexa-1,5-diene-1-carboxylate

methyl 4-[(3-bromo-1-ethylpyrrolo[3,2-c]pyridin-6-yl)carbamoyl]cyclohexa-1,5-diene-1-carboxylate (PubChem CID 90334201) has the molecular formula C18H18BrN3O3 and a molecular weight of 404.26 g/mol. Its IUPAC name is methyl 4-[(3-bromo-1-ethylpyrrolo[3,2-c]pyridin-6-yl)carbamoyl]cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-bromo-1-ethylpyrrolo[3,2-c]pyridin-6-yl)carbamoyl]cyclohexa-1,5-diene-1-carboxylate
PubChem CID90334201
Molecular FormulaC18H18BrN3O3
Molecular Weight404.26 g/mol
Exact Mass403.05
IUPAC Namemethyl 4-[(3-bromo-1-ethylpyrrolo[3,2-c]pyridin-6-yl)carbamoyl]cyclohexa-1,5-diene-1-carboxylate
SMILESCCn1cc(Br)c2cnc(NC(=O)C3C=CC(C(=O)OC)=CC3)cc21
InChIInChI=1S/C18H18BrN3O3/c1-3-22-10-14(19)13-9-20-16(8-15(13)22)21-17(23)11-4-6-12(7-5-11)18(24)25-2/h4,6-11H,3,5H2,1-2H3,(H,20,21,23)
InChIKeyPXJCJYNDVGCSLQ-UHFFFAOYSA-N
XLogP3.43
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-bromo-1-ethylpyrrolo[3,2-c]pyridin-6-yl)carbamoyl]cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 4-[(3-bromo-1-ethylpyrrolo[3,2-c]pyridin-6-yl)carbamoyl]cyclohexa-1,5-diene-1-carboxylate (CID 90334201) is methyl 4-[(3-bromo-1-ethylpyrrolo[3,2-c]pyridin-6-yl)carbamoyl]cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 4-[(3-bromo-1-ethylpyrrolo[3,2-c]pyridin-6-yl)carbamoyl]cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 4-[(3-bromo-1-ethylpyrrolo[3,2-c]pyridin-6-yl)carbamoyl]cyclohexa-1,5-diene-1-carboxylate is CCn1cc(Br)c2cnc(NC(=O)C3C=CC(C(=O)OC)=CC3)cc21.
What is the InChIKey of methyl 4-[(3-bromo-1-ethylpyrrolo[3,2-c]pyridin-6-yl)carbamoyl]cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is PXJCJYNDVGCSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3/c1-3-22-10-14(19)13-9-20-16(8-15(13)22)21-17(23)11-4-6-12(7-5-11)18(24)25-2/h4,6-11H,3,5H2,1-2H3,(H,20,21,23).
What are the key properties of methyl 4-[(3-bromo-1-ethylpyrrolo[3,2-c]pyridin-6-yl)carbamoyl]cyclohexa-1,5-diene-1-carboxylate?
methyl 4-[(3-bromo-1-ethylpyrrolo[3,2-c]pyridin-6-yl)carbamoyl]cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 404.26 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-bromo-1-ethylpyrrolo[3,2-c]pyridin-6-yl)carbamoyl]cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 90334201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).