(NE)-N-[[1-[[1-(3,4-dimethoxyphenyl)triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine

C19H18N6O3 — CID 127028510

IUPAC(NE)-N-[[1-[[1-(3,4-dimethoxyphenyl)triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine
SMILESCOc1ccc(-n2cc(Cn3cc(/C=N/O)c4cccnc43)nn2)cc1OC
InChIInChI=1S/C19H18N6O3/c1-27-17-6-5-15(8-18(17)28-2)25-12-14(22-23-25)11-24-10-13(9-21-26)16-4-3-7-20-19(16)24/h3-10,12,26H,11H2,1-2H3/b21-9+
InChIKeyZOQNRVXVOJZYTM-ZVBGSRNCSA-N
MW378.39 g/mol
LogP2.49
Rot. Bonds6

About (NE)-N-[[1-[[1-(3,4-dimethoxyphenyl)triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine

(NE)-N-[[1-[[1-(3,4-dimethoxyphenyl)triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine (PubChem CID 127028510) has the molecular formula C19H18N6O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is (NE)-N-[[1-[[1-(3,4-dimethoxyphenyl)triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[1-[[1-(3,4-dimethoxyphenyl)triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine
PubChem CID127028510
Molecular FormulaC19H18N6O3
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC Name(NE)-N-[[1-[[1-(3,4-dimethoxyphenyl)triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine
SMILESCOc1ccc(-n2cc(Cn3cc(/C=N/O)c4cccnc43)nn2)cc1OC
InChIInChI=1S/C19H18N6O3/c1-27-17-6-5-15(8-18(17)28-2)25-12-14(22-23-25)11-24-10-13(9-21-26)16-4-3-7-20-19(16)24/h3-10,12,26H,11H2,1-2H3/b21-9+
InChIKeyZOQNRVXVOJZYTM-ZVBGSRNCSA-N
XLogP2.49
TPSA99.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-[[1-(3,4-dimethoxyphenyl)triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[1-[[1-(3,4-dimethoxyphenyl)triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine (CID 127028510) is (NE)-N-[[1-[[1-(3,4-dimethoxyphenyl)triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[1-[[1-(3,4-dimethoxyphenyl)triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[1-[[1-(3,4-dimethoxyphenyl)triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine is COc1ccc(-n2cc(Cn3cc(/C=N/O)c4cccnc43)nn2)cc1OC.
What is the InChIKey of (NE)-N-[[1-[[1-(3,4-dimethoxyphenyl)triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine?
The InChIKey is ZOQNRVXVOJZYTM-ZVBGSRNCSA-N. The full InChI is InChI=1S/C19H18N6O3/c1-27-17-6-5-15(8-18(17)28-2)25-12-14(22-23-25)11-24-10-13(9-21-26)16-4-3-7-20-19(16)24/h3-10,12,26H,11H2,1-2H3/b21-9+.
What are the key properties of (NE)-N-[[1-[[1-(3,4-dimethoxyphenyl)triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine?
(NE)-N-[[1-[[1-(3,4-dimethoxyphenyl)triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine has a molecular weight of 378.39 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-[[1-(3,4-dimethoxyphenyl)triazol-4-yl]methyl]pyrrolo[2,3-b]pyridin-3-yl]methylidene]hydroxylamine is sourced from PubChem (CID 127028510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).