(5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;tritide

C16H15N3O4 — CID 158877239

IUPAC(5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;tritide
SMILESC[n+]1cccc(C(=O)OCn2ccc3cc([N+](=O)[O-])ccc32)c1.[3H-]
InChIInChI=1S/C16H14N3O4.H/c1-17-7-2-3-13(10-17)16(20)23-11-18-8-6-12-9-14(19(21)22)4-5-15(12)18;/h2-10H,11H2,1H3;/q+1;-1/i;1+2
InChIKeyJCOZQROGAGMSIY-NLQOEHMXSA-N
MW315.32 g/mol
LogP2.30
Rot. Bonds4

About (5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;tritide

(5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;tritide (PubChem CID 158877239) has the molecular formula C16H15N3O4 and a molecular weight of 315.32 g/mol. Its IUPAC name is (5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;tritide.

Molecular Properties

Compound Name(5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;tritide
PubChem CID158877239
Molecular FormulaC16H15N3O4
Molecular Weight315.32 g/mol
Exact Mass315.11
IUPAC Name(5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;tritide
SMILESC[n+]1cccc(C(=O)OCn2ccc3cc([N+](=O)[O-])ccc32)c1.[3H-]
InChIInChI=1S/C16H14N3O4.H/c1-17-7-2-3-13(10-17)16(20)23-11-18-8-6-12-9-14(19(21)22)4-5-15(12)18;/h2-10H,11H2,1H3;/q+1;-1/i;1+2
InChIKeyJCOZQROGAGMSIY-NLQOEHMXSA-N
XLogP2.30
TPSA78.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 52.30
H-Bond Donors ≤ 50
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-(5-methoxyindol-1-yl)pentyl 1-methylpyridin-1-ium-3-carboxylate
CID 11762565
trimethyl-[3-[6-(5-nitroindol-1-yl)hexoxycarbonyl]phenyl]azanium
CID 10940612
trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium
CID 18345314
4-[(5-nitroindol-1-yl)methyl]benzamide
CID 70316559
methane;trimethyl-[4-[2-[(5-nitroindol-1-yl)methoxy]-2-oxoethyl]phenyl]azanium
CID 162086821
6-(5-nitroindol-1-yl)hexyl pyridine-3-carboxylate
CID 10904658
N-methyl-2-(5-nitroindol-1-yl)acetamide
CID 47460620
1-(5-nitroindol-1-yl)butan-2-one
CID 62041234
1-[2-(2-methoxyethoxy)ethyl]-5-nitroindole
CID 116619105
tert-butyl N-[3-(5-nitroindol-1-yl)propyl]carbamate
CID 129185889
1-(5-nitroindol-1-yl)propan-2-ol
CID 116619106
1-(2-methylprop-2-enyl)-5-nitroindole
CID 116619158

Frequently Asked Questions

What is the IUPAC name of (5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;tritide?
The IUPAC name of (5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;tritide (CID 158877239) is (5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;tritide.
What is the SMILES notation for (5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;tritide?
The canonical SMILES for (5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;tritide is C[n+]1cccc(C(=O)OCn2ccc3cc([N+](=O)[O-])ccc32)c1.[3H-].
What is the InChIKey of (5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;tritide?
The InChIKey is JCOZQROGAGMSIY-NLQOEHMXSA-N. The full InChI is InChI=1S/C16H14N3O4.H/c1-17-7-2-3-13(10-17)16(20)23-11-18-8-6-12-9-14(19(21)22)4-5-15(12)18;/h2-10H,11H2,1H3;/q+1;-1/i;1+2.
What are the key properties of (5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;tritide?
(5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;tritide has a molecular weight of 315.32 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitroindol-1-yl)methyl 1-methylpyridin-1-ium-3-carboxylate;tritide is sourced from PubChem (CID 158877239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).