methyl 1-(cyclopropylmethyl)-3-fluoro-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carboxylate

C30H42BFN2O6 — CID 176811540

About methyl 1-(cyclopropylmethyl)-3-fluoro-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carboxylate

methyl 1-(cyclopropylmethyl)-3-fluoro-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carboxylate (PubChem CID 176811540) has the molecular formula C30H42BFN2O6 and a molecular weight of 556.48 g/mol. Its IUPAC name is methyl 1-(cyclopropylmethyl)-3-fluoro-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(cyclopropylmethyl)-3-fluoro-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carboxylate
• PubChem CID: 176811540
• Molecular Formula: C30H42BFN2O6
• Molecular Weight: 556.48 g/mol
• Exact Mass: 556.31
• IUPAC Name: methyl 1-(cyclopropylmethyl)-3-fluoro-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carboxylate
• SMILES: COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c2c(c1)c(F)c([C@H]1CCCN(C(=O)OC(C)(C)C)C1)n2CC1CC1
• InChI: InChI=1S/C30H42BFN2O6/c1-28(2,3)38-27(36)33-13-9-10-19(17-33)24-23(32)21-14-20(26(35)37-8)15-22(25(21)34(24)16-18-11-12-18)31-39-29(4,5)30(6,7)40-31/h14-15,18-19H,9-13,16-17H2,1-8H3/t19-/m0/s1
• InChIKey: OLTDHVCTONTCSC-IBGZPJMESA-N
• XLogP: 5.39
• TPSA: 79.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.48
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-(cyclopropylmethyl)-3-fluoro-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carboxylate?

The IUPAC name of methyl 1-(cyclopropylmethyl)-3-fluoro-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carboxylate (CID 176811540) is methyl 1-(cyclopropylmethyl)-3-fluoro-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carboxylate.

What is the SMILES notation for methyl 1-(cyclopropylmethyl)-3-fluoro-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carboxylate?

The canonical SMILES for methyl 1-(cyclopropylmethyl)-3-fluoro-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carboxylate is COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c2c(c1)c(F)c([C@H]1CCCN(C(=O)OC(C)(C)C)C1)n2CC1CC1.

What is the InChIKey of methyl 1-(cyclopropylmethyl)-3-fluoro-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carboxylate?

The InChIKey is OLTDHVCTONTCSC-IBGZPJMESA-N. The full InChI is InChI=1S/C30H42BFN2O6/c1-28(2,3)38-27(36)33-13-9-10-19(17-33)24-23(32)21-14-20(26(35)37-8)15-22(25(21)34(24)16-18-11-12-18)31-39-29(4,5)30(6,7)40-31/h14-15,18-19H,9-13,16-17H2,1-8H3/t19-/m0/s1.

What are the key properties of methyl 1-(cyclopropylmethyl)-3-fluoro-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carboxylate?

methyl 1-(cyclopropylmethyl)-3-fluoro-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carboxylate has a molecular weight of 556.48 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(cyclopropylmethyl)-3-fluoro-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carboxylate is sourced from PubChem (CID 176811540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).