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

C26H30ClN5O3S — CID 142871729

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

1-[1-amino-6-chloro-5-[(5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione (PubChem CID 142871729) has the molecular formula C26H30ClN5O3S and a molecular weight of 528.08 g/mol. Its IUPAC name is 1-[1-amino-6-chloro-5-[(5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[1-amino-6-chloro-5-[(5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
• PubChem CID: 142871729
• Molecular Formula: C26H30ClN5O3S
• Molecular Weight: 528.08 g/mol
• Exact Mass: 527.18
• IUPAC Name: 1-[1-amino-6-chloro-5-[(5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
• SMILES: CC1CN(Cc2cccs2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N3CCCC3)cn(N)c2cc1Cl
• InChI: InChI=1S/C26H30ClN5O3S/c1-16-13-31(17(2)12-30(16)14-18-6-5-9-36-18)25(34)20-10-19-21(15-32(28)23(19)11-22(20)27)24(33)26(35)29-7-3-4-8-29/h5-6,9-11,15-17H,3-4,7-8,12-14,28H2,1-2H3/t16-,17?/m0/s1
• InChIKey: GBAFCUFVORDAIK-BHWOMJMDSA-N
• XLogP: 3.61
• TPSA: 91.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.08
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[1-amino-6-chloro-5-[(5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione (CID 142871729) is 1-[1-amino-6-chloro-5-[(5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione.

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

The canonical SMILES for 1-[1-amino-6-chloro-5-[(5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione is CC1CN(Cc2cccs2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N3CCCC3)cn(N)c2cc1Cl.

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

The InChIKey is GBAFCUFVORDAIK-BHWOMJMDSA-N. The full InChI is InChI=1S/C26H30ClN5O3S/c1-16-13-31(17(2)12-30(16)14-18-6-5-9-36-18)25(34)20-10-19-21(15-32(28)23(19)11-22(20)27)24(33)26(35)29-7-3-4-8-29/h5-6,9-11,15-17H,3-4,7-8,12-14,28H2,1-2H3/t16-,17?/m0/s1.

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

1-[1-amino-6-chloro-5-[(5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione has a molecular weight of 528.08 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-amino-6-chloro-5-[(5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione is sourced from PubChem (CID 142871729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).