2-[(1S)-6-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]-2,3-dihydro-1H-inden-1-yl]acetic acid

C28H31NO2 — CID 175139203

About 2-[(1S)-6-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[(1S)-6-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 175139203) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is 2-[(1S)-6-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S)-6-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]-2,3-dihydro-1H-inden-1-yl]acetic acid
• PubChem CID: 175139203
• Molecular Formula: C28H31NO2
• Molecular Weight: 413.56 g/mol
• Exact Mass: 413.24
• IUPAC Name: 2-[(1S)-6-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]-2,3-dihydro-1H-inden-1-yl]acetic acid
• SMILES: CC(NC1CCC(c2ccc3c(c2)[C@H](CC(=O)O)CC3)C1)c1cccc2ccccc12
• InChI: InChI=1S/C28H31NO2/c1-18(25-8-4-6-19-5-2-3-7-26(19)25)29-24-14-13-21(15-24)22-11-9-20-10-12-23(17-28(30)31)27(20)16-22/h2-9,11,16,18,21,23-24,29H,10,12-15,17H2,1H3,(H,30,31)/t18?,21?,23-,24?/m0/s1
• InChIKey: QDJHKUWKVZZPSW-JLCROMLJSA-N
• XLogP: 6.33
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.56
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-6-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]-2,3-dihydro-1H-inden-1-yl]acetic acid?

The IUPAC name of 2-[(1S)-6-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 175139203) is 2-[(1S)-6-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]-2,3-dihydro-1H-inden-1-yl]acetic acid.

What is the SMILES notation for 2-[(1S)-6-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]-2,3-dihydro-1H-inden-1-yl]acetic acid?

The canonical SMILES for 2-[(1S)-6-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]-2,3-dihydro-1H-inden-1-yl]acetic acid is CC(NC1CCC(c2ccc3c(c2)[C@H](CC(=O)O)CC3)C1)c1cccc2ccccc12.

What is the InChIKey of 2-[(1S)-6-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]-2,3-dihydro-1H-inden-1-yl]acetic acid?

The InChIKey is QDJHKUWKVZZPSW-JLCROMLJSA-N. The full InChI is InChI=1S/C28H31NO2/c1-18(25-8-4-6-19-5-2-3-7-26(19)25)29-24-14-13-21(15-24)22-11-9-20-10-12-23(17-28(30)31)27(20)16-22/h2-9,11,16,18,21,23-24,29H,10,12-15,17H2,1H3,(H,30,31)/t18?,21?,23-,24?/m0/s1.

What are the key properties of 2-[(1S)-6-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]-2,3-dihydro-1H-inden-1-yl]acetic acid?

2-[(1S)-6-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 413.56 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-6-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 175139203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).