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

C30H38FN5O5 — CID 159497954

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

methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (PubChem CID 159497954) has the molecular formula C30H38FN5O5 and a molecular weight of 567.66 g/mol. Its IUPAC name is methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• PubChem CID: 159497954
• Molecular Formula: C30H38FN5O5
• Molecular Weight: 567.66 g/mol
• Exact Mass: 567.29
• IUPAC Name: methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(CC2=Nc3c(cc(F)cc3CC(C)(C)C)C2)c1=O
• InChI: InChI=1S/C30H38FN5O5/c1-30(2,3)17-20-15-21(31)14-19-16-22(32-26(19)20)18-36-13-9-11-24(28(36)39)33-27(38)23(34-29(40)41-6)10-7-8-12-25(37)35(4)5/h8-9,11-15,23H,7,10,16-18H2,1-6H3,(H,33,38)(H,34,40)/b12-8+/t23-/m0/s1
• InChIKey: LBLHJCYGTAISHY-UJVYDMDKSA-N
• XLogP: 3.99
• TPSA: 122.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.66
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate (CID 159497954) is methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-3H-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-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate?

The canonical SMILES for methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is COC(=O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(CC2=Nc3c(cc(F)cc3CC(C)(C)C)C2)c1=O.

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

The InChIKey is LBLHJCYGTAISHY-UJVYDMDKSA-N. The full InChI is InChI=1S/C30H38FN5O5/c1-30(2,3)17-20-15-21(31)14-19-16-22(32-26(19)20)18-36-13-9-11-24(28(36)39)33-27(38)23(34-29(40)41-6)10-7-8-12-25(37)35(4)5/h8-9,11-15,23H,7,10,16-18H2,1-6H3,(H,33,38)(H,34,40)/b12-8+/t23-/m0/s1.

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

methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate has a molecular weight of 567.66 g/mol, XLogP of 3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate is sourced from PubChem (CID 159497954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).