4-(1,4-dimethyl-5-nitroindol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid

C16H17N3O4 — CID 141433423

IUPAC4-(1,4-dimethyl-5-nitroindol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCc1c([N+](=O)[O-])ccc2c1c(C1=CCN(C(=O)O)CC1)cn2C
InChIInChI=1S/C16H17N3O4/c1-10-13(19(22)23)3-4-14-15(10)12(9-17(14)2)11-5-7-18(8-6-11)16(20)21/h3-5,9H,6-8H2,1-2H3,(H,20,21)
InChIKeyIQPINJNYWFKDSN-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.16
Rot. Bonds2

About 4-(1,4-dimethyl-5-nitroindol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-(1,4-dimethyl-5-nitroindol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 141433423) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 4-(1,4-dimethyl-5-nitroindol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-(1,4-dimethyl-5-nitroindol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID141433423
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name4-(1,4-dimethyl-5-nitroindol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCc1c([N+](=O)[O-])ccc2c1c(C1=CCN(C(=O)O)CC1)cn2C
InChIInChI=1S/C16H17N3O4/c1-10-13(19(22)23)3-4-14-15(10)12(9-17(14)2)11-5-7-18(8-6-11)16(20)21/h3-5,9H,6-8H2,1-2H3,(H,20,21)
InChIKeyIQPINJNYWFKDSN-UHFFFAOYSA-N
XLogP3.16
TPSA88.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(3-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 118628523
4-(5-fluoro-2-methyl-4-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 174992840
3-iodo-1,4-dimethyl-5-nitroindole
CID 118865624
(6-methylpyrazolo[1,5-a]pyrimidin-2-yl)-[4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 143619343
4-(2-acetylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 69141777
4-[5-methyl-7-(1,4,5-trimethyl-6-oxo-3-pyridinyl)-9H-carbazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175295904
4-(5-cyclopentyl-4-methoxycarbonyloxy-2-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 123879038
1-[4-(1-methylindol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone
CID 113086734
4-(2-cyanophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 21105437
4-[(2-methyl-3-nitrophenyl)methylidene]piperidine-1-carboxylic acid
CID 155212046
tert-butyl 4-(3-fluoro-2-methyl-6-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167700001
[4-(1-methylindol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-(oxan-4-yl)methanone
CID 113086764

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dimethyl-5-nitroindol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-(1,4-dimethyl-5-nitroindol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 141433423) is 4-(1,4-dimethyl-5-nitroindol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-(1,4-dimethyl-5-nitroindol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-(1,4-dimethyl-5-nitroindol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid is Cc1c([N+](=O)[O-])ccc2c1c(C1=CCN(C(=O)O)CC1)cn2C.
What is the InChIKey of 4-(1,4-dimethyl-5-nitroindol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is IQPINJNYWFKDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-10-13(19(22)23)3-4-14-15(10)12(9-17(14)2)11-5-7-18(8-6-11)16(20)21/h3-5,9H,6-8H2,1-2H3,(H,20,21).
What are the key properties of 4-(1,4-dimethyl-5-nitroindol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-(1,4-dimethyl-5-nitroindol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 315.33 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dimethyl-5-nitroindol-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 141433423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).