5-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide

C30H33N5O3 — CID 58613855

About 5-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide

5-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 58613855) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is 5-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide
• PubChem CID: 58613855
• Molecular Formula: C30H33N5O3
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.26
• IUPAC Name: 5-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide
• SMILES: CN(C)C(=O)c1ccc(CN(CCc2c[nH]c3ccccc23)C2CCc3cc(/C=C/C(=O)NO)ccc32)[nH]1
• InChI: InChI=1S/C30H33N5O3/c1-34(2)30(37)27-12-10-23(32-27)19-35(16-15-22-18-31-26-6-4-3-5-24(22)26)28-13-9-21-17-20(7-11-25(21)28)8-14-29(36)33-38/h3-8,10-12,14,17-18,28,31-32,38H,9,13,15-16,19H2,1-2H3,(H,33,36)/b14-8+
• InChIKey: SLYNKZBANOVAKF-RIYZIHGNSA-N
• XLogP: 4.45
• TPSA: 104.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 5-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide?

The IUPAC name of 5-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide (CID 58613855) is 5-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide.

What is the SMILES notation for 5-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide?

The canonical SMILES for 5-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide is CN(C)C(=O)c1ccc(CN(CCc2c[nH]c3ccccc23)C2CCc3cc(/C=C/C(=O)NO)ccc32)[nH]1.

What is the InChIKey of 5-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide?

The InChIKey is SLYNKZBANOVAKF-RIYZIHGNSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-34(2)30(37)27-12-10-23(32-27)19-35(16-15-22-18-31-26-6-4-3-5-24(22)26)28-13-9-21-17-20(7-11-25(21)28)8-14-29(36)33-38/h3-8,10-12,14,17-18,28,31-32,38H,9,13,15-16,19H2,1-2H3,(H,33,36)/b14-8+.

What are the key properties of 5-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide?

5-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 511.63 g/mol, XLogP of 4.45, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 58613855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).