[4-[2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]ethyl]piperazin-1-yl]methanesulfinate

C29H36N5O4S- — CID 174503456

About [4-[2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]ethyl]piperazin-1-yl]methanesulfinate

[4-[2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]ethyl]piperazin-1-yl]methanesulfinate (PubChem CID 174503456) has the molecular formula C29H36N5O4S- and a molecular weight of 550.71 g/mol. Its IUPAC name is [4-[2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]ethyl]piperazin-1-yl]methanesulfinate.

Molecular Properties

• Compound Name: [4-[2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]ethyl]piperazin-1-yl]methanesulfinate
• PubChem CID: 174503456
• Molecular Formula: C29H36N5O4S-
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.25
• IUPAC Name: [4-[2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]ethyl]piperazin-1-yl]methanesulfinate
• SMILES: O=C(C=Cc1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)CCN1CCN(CS(=O)[O-])CC1)NO
• InChI: InChI=1S/C29H37N5O4S/c35-29(31-36)10-6-22-5-8-26-23(19-22)7-9-28(26)34(12-11-24-20-30-27-4-2-1-3-25(24)27)18-17-32-13-15-33(16-14-32)21-39(37)38/h1-6,8,10,19-20,28,30,36H,7,9,11-18,21H2,(H,31,35)(H,37,38)/p-1
• InChIKey: XFZIIQWNDQBURF-UHFFFAOYSA-M
• XLogP: 2.67
• TPSA: 114.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]ethyl]piperazin-1-yl]methanesulfinate?

The IUPAC name of [4-[2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]ethyl]piperazin-1-yl]methanesulfinate (CID 174503456) is [4-[2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]ethyl]piperazin-1-yl]methanesulfinate.

What is the SMILES notation for [4-[2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]ethyl]piperazin-1-yl]methanesulfinate?

The canonical SMILES for [4-[2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]ethyl]piperazin-1-yl]methanesulfinate is O=C(C=Cc1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)CCN1CCN(CS(=O)[O-])CC1)NO.

What is the InChIKey of [4-[2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]ethyl]piperazin-1-yl]methanesulfinate?

The InChIKey is XFZIIQWNDQBURF-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H37N5O4S/c35-29(31-36)10-6-22-5-8-26-23(19-22)7-9-28(26)34(12-11-24-20-30-27-4-2-1-3-25(24)27)18-17-32-13-15-33(16-14-32)21-39(37)38/h1-6,8,10,19-20,28,30,36H,7,9,11-18,21H2,(H,31,35)(H,37,38)/p-1.

What are the key properties of [4-[2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]ethyl]piperazin-1-yl]methanesulfinate?

[4-[2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]ethyl]piperazin-1-yl]methanesulfinate has a molecular weight of 550.71 g/mol, XLogP of 2.67, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[5-[3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]ethyl]piperazin-1-yl]methanesulfinate is sourced from PubChem (CID 174503456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).