1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione

C26H29ClN4O3S — CID 58863446

About 1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione

1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione (PubChem CID 58863446) has the molecular formula C26H29ClN4O3S and a molecular weight of 513.06 g/mol. Its IUPAC name is 1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
• PubChem CID: 58863446
• Molecular Formula: C26H29ClN4O3S
• Molecular Weight: 513.06 g/mol
• Exact Mass: 512.16
• IUPAC Name: 1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
• SMILES: C[C@@H]1CN(Cc2cccs2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N3CCCC3)c[nH]c2cc1Cl
• InChI: InChI=1S/C26H29ClN4O3S/c1-16-14-31(17(2)13-30(16)15-18-6-5-9-35-18)25(33)20-10-19-21(12-28-23(19)11-22(20)27)24(32)26(34)29-7-3-4-8-29/h5-6,9-12,16-17,28H,3-4,7-8,13-15H2,1-2H3/t16-,17+/m0/s1
• InChIKey: QNUURGLSXBAYOA-DLBZAZTESA-N
• XLogP: 4.42
• TPSA: 76.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.06
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?

The IUPAC name of 1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione (CID 58863446) is 1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione.

What is the SMILES notation for 1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?

The canonical SMILES for 1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione is C[C@@H]1CN(Cc2cccs2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N3CCCC3)c[nH]c2cc1Cl.

What is the InChIKey of 1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?

The InChIKey is QNUURGLSXBAYOA-DLBZAZTESA-N. The full InChI is InChI=1S/C26H29ClN4O3S/c1-16-14-31(17(2)13-30(16)15-18-6-5-9-35-18)25(33)20-10-19-21(12-28-23(19)11-22(20)27)24(32)26(34)29-7-3-4-8-29/h5-6,9-12,16-17,28H,3-4,7-8,13-15H2,1-2H3/t16-,17+/m0/s1.

What are the key properties of 1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione?

1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione has a molecular weight of 513.06 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione is sourced from PubChem (CID 58863446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).