(1S)-2-[[7-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-fluoro-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid

C30H36ClFN4O7Si — CID 174143990

About (1S)-2-[[7-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-fluoro-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid

(1S)-2-[[7-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-fluoro-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid (PubChem CID 174143990) has the molecular formula C30H36ClFN4O7Si and a molecular weight of 647.18 g/mol. Its IUPAC name is (1S)-2-[[7-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-fluoro-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-2-[[7-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-fluoro-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid
• PubChem CID: 174143990
• Molecular Formula: C30H36ClFN4O7Si
• Molecular Weight: 647.18 g/mol
• Exact Mass: 646.20
• IUPAC Name: (1S)-2-[[7-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-fluoro-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)Nc1cc(Cl)c2c(cc(CN3C(=O)c4cc(F)ccc4[C@@]3(CC=O)C(=O)O)n2COCC[Si](C)(C)C)n1
• InChI: InChI=1S/C30H36ClFN4O7Si/c1-29(2,3)43-28(41)34-24-15-22(31)25-23(33-24)14-19(35(25)17-42-11-12-44(4,5)6)16-36-26(38)20-13-18(32)7-8-21(20)30(36,9-10-37)27(39)40/h7-8,10,13-15H,9,11-12,16-17H2,1-6H3,(H,39,40)(H,33,34,41)/t30-/m0/s1
• InChIKey: GLFCTRASADTWHS-PMERELPUSA-N
• XLogP: 6.01
• TPSA: 140.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.18
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[7-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-fluoro-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid?

The IUPAC name of (1S)-2-[[7-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-fluoro-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid (CID 174143990) is (1S)-2-[[7-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-fluoro-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid.

What is the SMILES notation for (1S)-2-[[7-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-fluoro-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid?

The canonical SMILES for (1S)-2-[[7-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-fluoro-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid is CC(C)(C)OC(=O)Nc1cc(Cl)c2c(cc(CN3C(=O)c4cc(F)ccc4[C@@]3(CC=O)C(=O)O)n2COCC[Si](C)(C)C)n1.

What is the InChIKey of (1S)-2-[[7-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-fluoro-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid?

The InChIKey is GLFCTRASADTWHS-PMERELPUSA-N. The full InChI is InChI=1S/C30H36ClFN4O7Si/c1-29(2,3)43-28(41)34-24-15-22(31)25-23(33-24)14-19(35(25)17-42-11-12-44(4,5)6)16-36-26(38)20-13-18(32)7-8-21(20)30(36,9-10-37)27(39)40/h7-8,10,13-15H,9,11-12,16-17H2,1-6H3,(H,39,40)(H,33,34,41)/t30-/m0/s1.

What are the key properties of (1S)-2-[[7-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-fluoro-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid?

(1S)-2-[[7-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-fluoro-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid has a molecular weight of 647.18 g/mol, XLogP of 6.01, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-[[7-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]-5-fluoro-3-oxo-1-(2-oxoethyl)isoindole-1-carboxylic acid is sourced from PubChem (CID 174143990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).