methyl N-[7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

C29H37N5O5 — CID 175136482

About methyl N-[7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate

methyl N-[7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 175136482) has the molecular formula C29H37N5O5 and a molecular weight of 535.65 g/mol. Its IUPAC name is methyl N-[7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• PubChem CID: 175136482
• Molecular Formula: C29H37N5O5
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.28
• IUPAC Name: methyl N-[7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• SMILES: COC(=O)NC(CCC=CC(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3cccc(CC(C)C)c3[nH]2)c1=O
• InChI: InChI=1S/C29H37N5O5/c1-19(2)16-20-10-8-11-21-17-22(30-26(20)21)18-34-15-9-13-24(28(34)37)31-27(36)23(32-29(38)39-5)12-6-7-14-25(35)33(3)4/h7-11,13-15,17,19,23,30H,6,12,16,18H2,1-5H3,(H,31,36)(H,32,38)
• InChIKey: BBTUZJZGTFEFKB-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 125.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The IUPAC name of methyl N-[7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 175136482) is methyl N-[7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

What is the SMILES notation for methyl N-[7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The canonical SMILES for methyl N-[7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is COC(=O)NC(CCC=CC(=O)N(C)C)C(=O)Nc1cccn(Cc2cc3cccc(CC(C)C)c3[nH]2)c1=O.

What is the InChIKey of methyl N-[7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The InChIKey is BBTUZJZGTFEFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O5/c1-19(2)16-20-10-8-11-21-17-22(30-26(20)21)18-34-15-9-13-24(28(34)37)31-27(36)23(32-29(38)39-5)12-6-7-14-25(35)33(3)4/h7-11,13-15,17,19,23,30H,6,12,16,18H2,1-5H3,(H,31,36)(H,32,38).

What are the key properties of methyl N-[7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

methyl N-[7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 535.65 g/mol, XLogP of 3.66, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[7-(dimethylamino)-1-[[1-[[7-(2-methylpropyl)-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 175136482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).