(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-nitrophenyl)methanol

C15H13N3O4 — CID 66646438

IUPAC(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-nitrophenyl)methanol
SMILESCOc1cnc2[nH]cc(C(O)c3cccc([N+](=O)[O-])c3)c2c1
InChIInChI=1S/C15H13N3O4/c1-22-11-6-12-13(8-17-15(12)16-7-11)14(19)9-3-2-4-10(5-9)18(20)21/h2-8,14,19H,1H3,(H,16,17)
InChIKeyOFTSKQRYCPSPJI-UHFFFAOYSA-N
MW299.29 g/mol
LogP2.56
Rot. Bonds4

About (5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-nitrophenyl)methanol

(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-nitrophenyl)methanol (PubChem CID 66646438) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is (5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-nitrophenyl)methanol.

Molecular Properties

Compound Name(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-nitrophenyl)methanol
PubChem CID66646438
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-nitrophenyl)methanol
SMILESCOc1cnc2[nH]cc(C(O)c3cccc([N+](=O)[O-])c3)c2c1
InChIInChI=1S/C15H13N3O4/c1-22-11-6-12-13(8-17-15(12)16-7-11)14(19)9-3-2-4-10(5-9)18(20)21/h2-8,14,19H,1H3,(H,16,17)
InChIKeyOFTSKQRYCPSPJI-UHFFFAOYSA-N
XLogP2.56
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(3-nitrophenyl)ethyl]-5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 59506791
(R)-(4-ethoxyphenyl)-(3-nitrophenyl)methanol
CID 100803960
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
(R)-(3,4-dimethylphenyl)-(3-nitrophenyl)methanol
CID 100803950
(1S)-3-methoxy-1-(3-nitrophenyl)but-3-en-1-ol
CID 101169098
1-[2,4-difluoro-3-[hydroxy-(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]propane-1-sulfonamide
CID 172821653
methyl 5-(3-nitrophenoxy)pyridine-2-carboxylate
CID 58968821
N-[(S)-(2-hydroxy-5-methoxyphenyl)-(3-nitrophenyl)methyl]acetamide
CID 139076253
trichloro-[(1S)-1-(3-nitrophenyl)ethyl]silane
CID 10636842
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
N-[1-(3-nitrophenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 54867729
(2,4-dimethoxyphenyl)-(3-nitrophenyl)methanamine
CID 70193845

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-nitrophenyl)methanol?
The IUPAC name of (5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-nitrophenyl)methanol (CID 66646438) is (5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-nitrophenyl)methanol.
What is the SMILES notation for (5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-nitrophenyl)methanol?
The canonical SMILES for (5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-nitrophenyl)methanol is COc1cnc2[nH]cc(C(O)c3cccc([N+](=O)[O-])c3)c2c1.
What is the InChIKey of (5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-nitrophenyl)methanol?
The InChIKey is OFTSKQRYCPSPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c1-22-11-6-12-13(8-17-15(12)16-7-11)14(19)9-3-2-4-10(5-9)18(20)21/h2-8,14,19H,1H3,(H,16,17).
What are the key properties of (5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-nitrophenyl)methanol?
(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-nitrophenyl)methanol has a molecular weight of 299.29 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-(3-nitrophenyl)methanol is sourced from PubChem (CID 66646438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).