methyl carbamate;(E)-N-[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxo-7-pyrrolidin-1-ylhept-5-enamide

C31H41N5O5 — CID 153402864

About methyl carbamate;(E)-N-[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxo-7-pyrrolidin-1-ylhept-5-enamide

methyl carbamate;(E)-N-[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxo-7-pyrrolidin-1-ylhept-5-enamide (PubChem CID 153402864) has the molecular formula C31H41N5O5 and a molecular weight of 563.70 g/mol. Its IUPAC name is methyl carbamate;(E)-N-[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxo-7-pyrrolidin-1-ylhept-5-enamide.

Molecular Properties

• Compound Name: methyl carbamate;(E)-N-[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxo-7-pyrrolidin-1-ylhept-5-enamide
• PubChem CID: 153402864
• Molecular Formula: C31H41N5O5
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.31
• IUPAC Name: methyl carbamate;(E)-N-[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxo-7-pyrrolidin-1-ylhept-5-enamide
• SMILES: CC(C)Cc1cccc2cc(Cn3cccc(NC(=O)CCC/C=C/C(=O)N4CCCC4)c3=O)[nH]c12.COC(N)=O
• InChI: InChI=1S/C29H36N4O3.C2H5NO2/c1-21(2)18-22-10-8-11-23-19-24(30-28(22)23)20-33-17-9-12-25(29(33)36)31-26(34)13-4-3-5-14-27(35)32-15-6-7-16-32;1-5-2(3)4/h5,8-12,14,17,19,21,30H,3-4,6-7,13,15-16,18,20H2,1-2H3,(H,31,34);1H3,(H2,3,4)/b14-5+
• InChIKey: BSYVULFJYDVLSA-OCSIRBNJSA-N
• XLogP: 4.58
• TPSA: 139.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl carbamate;(E)-N-[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxo-7-pyrrolidin-1-ylhept-5-enamide?

The IUPAC name of methyl carbamate;(E)-N-[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxo-7-pyrrolidin-1-ylhept-5-enamide (CID 153402864) is methyl carbamate;(E)-N-[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxo-7-pyrrolidin-1-ylhept-5-enamide.

What is the SMILES notation for methyl carbamate;(E)-N-[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxo-7-pyrrolidin-1-ylhept-5-enamide?

The canonical SMILES for methyl carbamate;(E)-N-[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxo-7-pyrrolidin-1-ylhept-5-enamide is CC(C)Cc1cccc2cc(Cn3cccc(NC(=O)CCC/C=C/C(=O)N4CCCC4)c3=O)[nH]c12.COC(N)=O.

What is the InChIKey of methyl carbamate;(E)-N-[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxo-7-pyrrolidin-1-ylhept-5-enamide?

The InChIKey is BSYVULFJYDVLSA-OCSIRBNJSA-N. The full InChI is InChI=1S/C29H36N4O3.C2H5NO2/c1-21(2)18-22-10-8-11-23-19-24(30-28(22)23)20-33-17-9-12-25(29(33)36)31-26(34)13-4-3-5-14-27(35)32-15-6-7-16-32;1-5-2(3)4/h5,8-12,14,17,19,21,30H,3-4,6-7,13,15-16,18,20H2,1-2H3,(H,31,34);1H3,(H2,3,4)/b14-5+;.

What are the key properties of methyl carbamate;(E)-N-[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxo-7-pyrrolidin-1-ylhept-5-enamide?

methyl carbamate;(E)-N-[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxo-7-pyrrolidin-1-ylhept-5-enamide has a molecular weight of 563.70 g/mol, XLogP of 4.58, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl carbamate;(E)-N-[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]-7-oxo-7-pyrrolidin-1-ylhept-5-enamide is sourced from PubChem (CID 153402864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).