(5-amino-2-methylphenyl)methyl-(2-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-dioxidoazanium

C17H17N4O4- — CID 90258888

IUPAC(5-amino-2-methylphenyl)methyl-(2-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-dioxidoazanium
SMILESCOC(=O)c1cc2cc([N+]([O-])([O-])Cc3cc(N)ccc3C)cnc2[nH]1
InChIInChI=1S/C17H17N4O4/c1-10-3-4-13(18)5-12(10)9-21(23,24)14-6-11-7-15(17(22)25-2)20-16(11)19-8-14/h3-8H,9,18H2,1-2H3,(H,19,20)/q-1
InChIKeyOSUHTMWEOBJCQM-UHFFFAOYSA-N
MW341.35 g/mol
LogP2.74
Rot. Bonds4

About (5-amino-2-methylphenyl)methyl-(2-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-dioxidoazanium

(5-amino-2-methylphenyl)methyl-(2-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-dioxidoazanium (PubChem CID 90258888) has the molecular formula C17H17N4O4- and a molecular weight of 341.35 g/mol. Its IUPAC name is (5-amino-2-methylphenyl)methyl-(2-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-dioxidoazanium.

Molecular Properties

Compound Name(5-amino-2-methylphenyl)methyl-(2-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-dioxidoazanium
PubChem CID90258888
Molecular FormulaC17H17N4O4-
Molecular Weight341.35 g/mol
Exact Mass341.13
IUPAC Name(5-amino-2-methylphenyl)methyl-(2-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-dioxidoazanium
SMILESCOC(=O)c1cc2cc([N+]([O-])([O-])Cc3cc(N)ccc3C)cnc2[nH]1
InChIInChI=1S/C17H17N4O4/c1-10-3-4-13(18)5-12(10)9-21(23,24)14-6-11-7-15(17(22)25-2)20-16(11)19-8-14/h3-8H,9,18H2,1-2H3,(H,19,20)/q-1
InChIKeyOSUHTMWEOBJCQM-UHFFFAOYSA-N
XLogP2.74
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylphenyl)methyl-(2-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-dioxidoazanium?
The IUPAC name of (5-amino-2-methylphenyl)methyl-(2-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-dioxidoazanium (CID 90258888) is (5-amino-2-methylphenyl)methyl-(2-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-dioxidoazanium.
What is the SMILES notation for (5-amino-2-methylphenyl)methyl-(2-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-dioxidoazanium?
The canonical SMILES for (5-amino-2-methylphenyl)methyl-(2-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-dioxidoazanium is COC(=O)c1cc2cc([N+]([O-])([O-])Cc3cc(N)ccc3C)cnc2[nH]1.
What is the InChIKey of (5-amino-2-methylphenyl)methyl-(2-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-dioxidoazanium?
The InChIKey is OSUHTMWEOBJCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N4O4/c1-10-3-4-13(18)5-12(10)9-21(23,24)14-6-11-7-15(17(22)25-2)20-16(11)19-8-14/h3-8H,9,18H2,1-2H3,(H,19,20)/q-1.
What are the key properties of (5-amino-2-methylphenyl)methyl-(2-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-dioxidoazanium?
(5-amino-2-methylphenyl)methyl-(2-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-dioxidoazanium has a molecular weight of 341.35 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methylphenyl)methyl-(2-methoxycarbonyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-dioxidoazanium is sourced from PubChem (CID 90258888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).