methyl N-[2-[[phenyl(1H-pyrrolo[2,3-c]pyridin-2-yl)methylidene]amino]oxyethyl]carbamate

C18H18N4O3 — CID 140524436

IUPACmethyl N-[2-[[phenyl(1H-pyrrolo[2,3-c]pyridin-2-yl)methylidene]amino]oxyethyl]carbamate
SMILESCOC(=O)NCCON=C(c1ccccc1)c1cc2ccncc2[nH]1
InChIInChI=1S/C18H18N4O3/c1-24-18(23)20-9-10-25-22-17(13-5-3-2-4-6-13)15-11-14-7-8-19-12-16(14)21-15/h2-8,11-12,21H,9-10H2,1H3,(H,20,23)
InChIKeyGVQLRTWRORHZFY-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.69
Rot. Bonds6

About methyl N-[2-[[phenyl(1H-pyrrolo[2,3-c]pyridin-2-yl)methylidene]amino]oxyethyl]carbamate

methyl N-[2-[[phenyl(1H-pyrrolo[2,3-c]pyridin-2-yl)methylidene]amino]oxyethyl]carbamate (PubChem CID 140524436) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is methyl N-[2-[[phenyl(1H-pyrrolo[2,3-c]pyridin-2-yl)methylidene]amino]oxyethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[phenyl(1H-pyrrolo[2,3-c]pyridin-2-yl)methylidene]amino]oxyethyl]carbamate
PubChem CID140524436
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Namemethyl N-[2-[[phenyl(1H-pyrrolo[2,3-c]pyridin-2-yl)methylidene]amino]oxyethyl]carbamate
SMILESCOC(=O)NCCON=C(c1ccccc1)c1cc2ccncc2[nH]1
InChIInChI=1S/C18H18N4O3/c1-24-18(23)20-9-10-25-22-17(13-5-3-2-4-6-13)15-11-14-7-8-19-12-16(14)21-15/h2-8,11-12,21H,9-10H2,1H3,(H,20,23)
InChIKeyGVQLRTWRORHZFY-UHFFFAOYSA-N
XLogP2.69
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethoxy-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 25132327
propan-2-yl 1H-pyrrolo[2,3-c]pyridine-2-carboxylate
CID 135395771
(Z)-but-2-ene;N-[2-[[(E)-but-2-en-2-yl]amino]ethyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;ethane
CID 142971343
N-(oxan-4-ylmethyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 166287482
N-(2-phenoxyethoxy)-1-phenyl-1-pyridin-4-ylmethanimine
CID 173361328
N-[(R)-phenyl(1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]benzamide
CID 99645988
N-(2-benzamidoethyl)-6-methoxy-1H-indole-2-carboxamide
CID 134003045
methyl N-(2-phenyl-2-pyridin-4-ylethyl)carbamate
CID 10658734
N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-1H-indole-2-carboxamide
CID 60712381
5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1H-indole-2-carboxylic acid
CID 134272195
1H-pyrrolo[2,3-c]pyridine-2-carbothioamide
CID 91621771
methyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate
CID 142063187

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[phenyl(1H-pyrrolo[2,3-c]pyridin-2-yl)methylidene]amino]oxyethyl]carbamate?
The IUPAC name of methyl N-[2-[[phenyl(1H-pyrrolo[2,3-c]pyridin-2-yl)methylidene]amino]oxyethyl]carbamate (CID 140524436) is methyl N-[2-[[phenyl(1H-pyrrolo[2,3-c]pyridin-2-yl)methylidene]amino]oxyethyl]carbamate.
What is the SMILES notation for methyl N-[2-[[phenyl(1H-pyrrolo[2,3-c]pyridin-2-yl)methylidene]amino]oxyethyl]carbamate?
The canonical SMILES for methyl N-[2-[[phenyl(1H-pyrrolo[2,3-c]pyridin-2-yl)methylidene]amino]oxyethyl]carbamate is COC(=O)NCCON=C(c1ccccc1)c1cc2ccncc2[nH]1.
What is the InChIKey of methyl N-[2-[[phenyl(1H-pyrrolo[2,3-c]pyridin-2-yl)methylidene]amino]oxyethyl]carbamate?
The InChIKey is GVQLRTWRORHZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-24-18(23)20-9-10-25-22-17(13-5-3-2-4-6-13)15-11-14-7-8-19-12-16(14)21-15/h2-8,11-12,21H,9-10H2,1H3,(H,20,23).
What are the key properties of methyl N-[2-[[phenyl(1H-pyrrolo[2,3-c]pyridin-2-yl)methylidene]amino]oxyethyl]carbamate?
methyl N-[2-[[phenyl(1H-pyrrolo[2,3-c]pyridin-2-yl)methylidene]amino]oxyethyl]carbamate has a molecular weight of 338.37 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[phenyl(1H-pyrrolo[2,3-c]pyridin-2-yl)methylidene]amino]oxyethyl]carbamate is sourced from PubChem (CID 140524436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).