1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydroindole-2-carboxylic acid

C16H18N2O3 — CID 114411873

IUPAC1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydroindole-2-carboxylic acid
SMILESCC1=CCN(C(=O)N2c3ccccc3CC2C(=O)O)CC1
InChIInChI=1S/C16H18N2O3/c1-11-6-8-17(9-7-11)16(21)18-13-5-3-2-4-12(13)10-14(18)15(19)20/h2-6,14H,7-10H2,1H3,(H,19,20)
InChIKeyWJCRTJBMKWPQRZ-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.27
Rot. Bonds1

About 1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydroindole-2-carboxylic acid

1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydroindole-2-carboxylic acid (PubChem CID 114411873) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydroindole-2-carboxylic acid
PubChem CID114411873
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydroindole-2-carboxylic acid
SMILESCC1=CCN(C(=O)N2c3ccccc3CC2C(=O)O)CC1
InChIInChI=1S/C16H18N2O3/c1-11-6-8-17(9-7-11)16(21)18-13-5-3-2-4-12(13)10-14(18)15(19)20/h2-6,14H,7-10H2,1H3,(H,19,20)
InChIKeyWJCRTJBMKWPQRZ-UHFFFAOYSA-N
XLogP2.27
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(morpholine-4-carbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 61187329
1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771
1-(4-cyclopentylpiperazine-1-carbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 174565327
(2S)-1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid
CID 12764226
1-(2-methylprop-2-enoyl)-2,3-dihydroindole-2-carboxylic acid
CID 12764223
(2S)-1-(2-methylcyclopropanecarbonyl)-2,3-dihydroindole-2-carboxylic acid
CID 61143649
1-[(2S)-2-aminopropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 78967658
1-(2-bromopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 18457697
(2S)-1-(2-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 61160187
[(3R)-2-ethyl-3,4-dihydro-1H-isoquinolin-3-yl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 124842290
(2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylic acid
CID 70127349
(2R)-1-propan-2-yloxycarbonyl-2,3-dihydroindole-2-carboxylic acid
CID 67873825

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydroindole-2-carboxylic acid (CID 114411873) is 1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydroindole-2-carboxylic acid is CC1=CCN(C(=O)N2c3ccccc3CC2C(=O)O)CC1.
What is the InChIKey of 1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is WJCRTJBMKWPQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11-6-8-17(9-7-11)16(21)18-13-5-3-2-4-12(13)10-14(18)15(19)20/h2-6,14H,7-10H2,1H3,(H,19,20).
What are the key properties of 1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydroindole-2-carboxylic acid?
1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 114411873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).