methyl N-[1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate

C32H40FN5O5 — CID 175143592

About methyl N-[1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate

methyl N-[1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate (PubChem CID 175143592) has the molecular formula C32H40FN5O5 and a molecular weight of 593.70 g/mol. Its IUPAC name is methyl N-[1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate
• PubChem CID: 175143592
• Molecular Formula: C32H40FN5O5
• Molecular Weight: 593.70 g/mol
• Exact Mass: 593.30
• IUPAC Name: methyl N-[1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate
• SMILES: COC(=O)NC(CCC=CC(=O)N1CCCC1)C(=O)Nc1cccn(Cc2cc3cc(F)cc(CC(C)(C)C)c3[nH]2)c1=O
• InChI: InChI=1S/C32H40FN5O5/c1-32(2,3)19-22-17-23(33)16-21-18-24(34-28(21)22)20-38-15-9-11-26(30(38)41)35-29(40)25(36-31(42)43-4)10-5-6-12-27(39)37-13-7-8-14-37/h6,9,11-12,15-18,25,34H,5,7-8,10,13-14,19-20H2,1-4H3,(H,35,40)(H,36,42)
• InChIKey: KXOWIYGJDBYMKL-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 125.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.70
LogP ≤ 5	4.73
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-[1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate (CID 175143592) is methyl N-[1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate is COC(=O)NC(CCC=CC(=O)N1CCCC1)C(=O)Nc1cccn(Cc2cc3cc(F)cc(CC(C)(C)C)c3[nH]2)c1=O.

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

The InChIKey is KXOWIYGJDBYMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN5O5/c1-32(2,3)19-22-17-23(33)16-21-18-24(34-28(21)22)20-38-15-9-11-26(30(38)41)35-29(40)25(36-31(42)43-4)10-5-6-12-27(39)37-13-7-8-14-37/h6,9,11-12,15-18,25,34H,5,7-8,10,13-14,19-20H2,1-4H3,(H,35,40)(H,36,42).

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

methyl N-[1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate has a molecular weight of 593.70 g/mol, XLogP of 4.73, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[1-[[7-(2,2-dimethylpropyl)-5-fluoro-1H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxo-7-pyrrolidin-1-ylhept-5-en-2-yl]carbamate is sourced from PubChem (CID 175143592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).