2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate

C33H35N5O4 — CID 20579304

About 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate

2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate (PubChem CID 20579304) has the molecular formula C33H35N5O4 and a molecular weight of 565.67 g/mol. Its IUPAC name is 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate.

Molecular Properties

• Compound Name: 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate
• PubChem CID: 20579304
• Molecular Formula: C33H35N5O4
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.27
• IUPAC Name: 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate
• SMILES: O=C(/C=C/c1ccc(CN(CCOC(=O)NCCc2c[nH]c3ccccc23)CCc2c[nH]c3ccccc23)cc1)NO
• InChI: InChI=1S/C33H35N5O4/c39-32(37-41)14-13-24-9-11-25(12-10-24)23-38(18-16-27-22-36-31-8-4-2-6-29(27)31)19-20-42-33(40)34-17-15-26-21-35-30-7-3-1-5-28(26)30/h1-14,21-22,35-36,41H,15-20,23H2,(H,34,40)(H,37,39)/b14-13+
• InChIKey: OLRCUUCWOJNGMW-BUHFOSPRSA-N
• XLogP: 5.18
• TPSA: 122.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate?

The IUPAC name of 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate (CID 20579304) is 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate.

What is the SMILES notation for 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate?

The canonical SMILES for 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate is O=C(/C=C/c1ccc(CN(CCOC(=O)NCCc2c[nH]c3ccccc23)CCc2c[nH]c3ccccc23)cc1)NO.

What is the InChIKey of 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate?

The InChIKey is OLRCUUCWOJNGMW-BUHFOSPRSA-N. The full InChI is InChI=1S/C33H35N5O4/c39-32(37-41)14-13-24-9-11-25(12-10-24)23-38(18-16-27-22-36-31-8-4-2-6-29(27)31)19-20-42-33(40)34-17-15-26-21-35-30-7-3-1-5-28(26)30/h1-14,21-22,35-36,41H,15-20,23H2,(H,34,40)(H,37,39)/b14-13+.

What are the key properties of 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate?

2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate has a molecular weight of 565.67 g/mol, XLogP of 5.18, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate is sourced from PubChem (CID 20579304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).