(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-(1H-indol-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C32H32N4O — CID 160829323

About (2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-(1H-indol-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-(1H-indol-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 160829323) has the molecular formula C32H32N4O and a molecular weight of 488.64 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-(1H-indol-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: (2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-(1H-indol-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
• PubChem CID: 160829323
• Molecular Formula: C32H32N4O
• Molecular Weight: 488.64 g/mol
• Exact Mass: 488.26
• IUPAC Name: (2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-(1H-indol-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
• SMILES: CN(C)[C@@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3cc4ccccc4[nH]3)cc2)C1)c1ccccc1
• InChI: InChI=1S/C32H32N4O/c1-35(2)31(24-9-4-3-5-10-24)32(37)36-18-8-13-30(36)29-20-26(21-33-29)22-14-16-23(17-15-22)28-19-25-11-6-7-12-27(25)34-28/h3-7,9-12,14-17,19,21,30-31,34H,8,13,18,20H2,1-2H3/t30-,31+/m0/s1
• InChIKey: SGOZUKMOSLYYJZ-IOWSJCHKSA-N
• XLogP: 6.31
• TPSA: 51.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.64
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-(1H-indol-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The IUPAC name of (2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-(1H-indol-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 160829323) is (2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-(1H-indol-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

What is the SMILES notation for (2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-(1H-indol-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The canonical SMILES for (2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-(1H-indol-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is CN(C)[C@@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3cc4ccccc4[nH]3)cc2)C1)c1ccccc1.

What is the InChIKey of (2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-(1H-indol-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The InChIKey is SGOZUKMOSLYYJZ-IOWSJCHKSA-N. The full InChI is InChI=1S/C32H32N4O/c1-35(2)31(24-9-4-3-5-10-24)32(37)36-18-8-13-30(36)29-20-26(21-33-29)22-14-16-23(17-15-22)28-19-25-11-6-7-12-27(25)34-28/h3-7,9-12,14-17,19,21,30-31,34H,8,13,18,20H2,1-2H3/t30-,31+/m0/s1.

What are the key properties of (2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-(1H-indol-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

(2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-(1H-indol-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 488.64 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(dimethylamino)-1-[(2S)-2-[4-[4-(1H-indol-2-yl)phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 160829323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).