(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

C32H41N3O2 — CID 59959049

About (2R)-2-cyclohexyl-2-[(3S)-3-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 59959049) has the molecular formula C32H41N3O2 and a molecular weight of 499.70 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S)-3-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2R)-2-cyclohexyl-2-[(3S)-3-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
• PubChem CID: 59959049
• Molecular Formula: C32H41N3O2
• Molecular Weight: 499.70 g/mol
• Exact Mass: 499.32
• IUPAC Name: (2R)-2-cyclohexyl-2-[(3S)-3-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)[C@@H](C1CCCCC1)N1CC(c2ccccc2)[C@@H](CN2CCC(c3c[nH]c4ccccc34)CC2)C1
• InChI: InChI=1S/C32H41N3O2/c36-32(37)31(25-11-5-2-6-12-25)35-21-26(29(22-35)23-9-3-1-4-10-23)20-34-17-15-24(16-18-34)28-19-33-30-14-8-7-13-27(28)30/h1,3-4,7-10,13-14,19,24-26,29,31,33H,2,5-6,11-12,15-18,20-22H2,(H,36,37)/t26-,29?,31+/m0/s1
• InChIKey: PXULGTAZSZWVHW-LGZOALLCSA-N
• XLogP: 6.10
• TPSA: 59.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.70
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-[(3S)-3-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

The IUPAC name of (2R)-2-cyclohexyl-2-[(3S)-3-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (CID 59959049) is (2R)-2-cyclohexyl-2-[(3S)-3-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

What is the SMILES notation for (2R)-2-cyclohexyl-2-[(3S)-3-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S)-3-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is O=C(O)[C@@H](C1CCCCC1)N1CC(c2ccccc2)[C@@H](CN2CCC(c3c[nH]c4ccccc34)CC2)C1.

What is the InChIKey of (2R)-2-cyclohexyl-2-[(3S)-3-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

The InChIKey is PXULGTAZSZWVHW-LGZOALLCSA-N. The full InChI is InChI=1S/C32H41N3O2/c36-32(37)31(25-11-5-2-6-12-25)35-21-26(29(22-35)23-9-3-1-4-10-23)20-34-17-15-24(16-18-34)28-19-33-30-14-8-7-13-27(28)30/h1,3-4,7-10,13-14,19,24-26,29,31,33H,2,5-6,11-12,15-18,20-22H2,(H,36,37)/t26-,29?,31+/m0/s1.

What are the key properties of (2R)-2-cyclohexyl-2-[(3S)-3-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?

(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid has a molecular weight of 499.70 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-cyclohexyl-2-[(3S)-3-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 59959049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).