(3S)-1-[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carbonyl]piperidine-3-carboxylic acid

C21H24N2O4 — CID 120514103

About (3S)-1-[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carbonyl]piperidine-3-carboxylic acid

(3S)-1-[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carbonyl]piperidine-3-carboxylic acid (PubChem CID 120514103) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (3S)-1-[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carbonyl]piperidine-3-carboxylic acid
• PubChem CID: 120514103
• Molecular Formula: C21H24N2O4
• Molecular Weight: 368.43 g/mol
• Exact Mass: 368.17
• IUPAC Name: (3S)-1-[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carbonyl]piperidine-3-carboxylic acid
• SMILES: CC1Cc2ccccc2N1Cc1ccoc1C(=O)N1CCC[C@H](C(=O)O)C1
• InChI: InChI=1S/C21H24N2O4/c1-14-11-15-5-2-3-7-18(15)23(14)13-16-8-10-27-19(16)20(24)22-9-4-6-17(12-22)21(25)26/h2-3,5,7-8,10,14,17H,4,6,9,11-13H2,1H3,(H,25,26)/t14?,17-/m0/s1
• InChIKey: KJPKRGUQYMKCBC-JRZJBTRGSA-N
• XLogP: 3.17
• TPSA: 73.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.43
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carbonyl]piperidine-3-carboxylic acid?

The IUPAC name of (3S)-1-[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carbonyl]piperidine-3-carboxylic acid (CID 120514103) is (3S)-1-[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carbonyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carbonyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3S)-1-[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carbonyl]piperidine-3-carboxylic acid is CC1Cc2ccccc2N1Cc1ccoc1C(=O)N1CCC[C@H](C(=O)O)C1.

What is the InChIKey of (3S)-1-[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carbonyl]piperidine-3-carboxylic acid?

The InChIKey is KJPKRGUQYMKCBC-JRZJBTRGSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-14-11-15-5-2-3-7-18(15)23(14)13-16-8-10-27-19(16)20(24)22-9-4-6-17(12-22)21(25)26/h2-3,5,7-8,10,14,17H,4,6,9,11-13H2,1H3,(H,25,26)/t14?,17-/m0/s1.

What are the key properties of (3S)-1-[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carbonyl]piperidine-3-carboxylic acid?

(3S)-1-[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 368.43 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 120514103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).