1-[3-(1H-indol-3-yl)-1-oxo-1-[(1R)-1-(pyrrolidine-1-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propan-2-yl]-3-piperidin-3-ylurea;methyl(oxo)borane

C36H47BN6O4 — CID 159869554

About 1-[3-(1H-indol-3-yl)-1-oxo-1-[(1R)-1-(pyrrolidine-1-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propan-2-yl]-3-piperidin-3-ylurea;methyl(oxo)borane

1-[3-(1H-indol-3-yl)-1-oxo-1-[(1R)-1-(pyrrolidine-1-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propan-2-yl]-3-piperidin-3-ylurea;methyl(oxo)borane (PubChem CID 159869554) has the molecular formula C36H47BN6O4 and a molecular weight of 638.62 g/mol. Its IUPAC name is 1-[3-(1H-indol-3-yl)-1-oxo-1-[(1R)-1-(pyrrolidine-1-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propan-2-yl]-3-piperidin-3-ylurea;methyl(oxo)borane.

Molecular Properties

• Compound Name: 1-[3-(1H-indol-3-yl)-1-oxo-1-[(1R)-1-(pyrrolidine-1-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propan-2-yl]-3-piperidin-3-ylurea;methyl(oxo)borane
• PubChem CID: 159869554
• Molecular Formula: C36H47BN6O4
• Molecular Weight: 638.62 g/mol
• Exact Mass: 638.38
• IUPAC Name: 1-[3-(1H-indol-3-yl)-1-oxo-1-[(1R)-1-(pyrrolidine-1-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propan-2-yl]-3-piperidin-3-ylurea;methyl(oxo)borane
• SMILES: CB=O.O=C(NC1CCCNC1)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)C[C@@H](C(=O)N1CCCC1)c1ccccc12
• InChI: InChI=1S/C35H44N6O3.CH3BO/c42-32(40-16-5-6-17-40)28-21-35(29-11-3-1-10-27(28)29)13-18-41(19-14-35)33(43)31(39-34(44)38-25-8-7-15-36-23-25)20-24-22-37-30-12-4-2-9-26(24)30;1-2-3/h1-4,9-12,22,25,28,31,36-37H,5-8,13-21,23H2,(H2,38,39,44);1H3/t25?,28-,31?;/m1./s1
• InChIKey: NSDYDMWFUQFXRW-YEHLZPOLSA-N
• XLogP: 3.88
• TPSA: 126.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.62
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-indol-3-yl)-1-oxo-1-[(1R)-1-(pyrrolidine-1-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propan-2-yl]-3-piperidin-3-ylurea;methyl(oxo)borane?

The IUPAC name of 1-[3-(1H-indol-3-yl)-1-oxo-1-[(1R)-1-(pyrrolidine-1-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propan-2-yl]-3-piperidin-3-ylurea;methyl(oxo)borane (CID 159869554) is 1-[3-(1H-indol-3-yl)-1-oxo-1-[(1R)-1-(pyrrolidine-1-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propan-2-yl]-3-piperidin-3-ylurea;methyl(oxo)borane.

What is the SMILES notation for 1-[3-(1H-indol-3-yl)-1-oxo-1-[(1R)-1-(pyrrolidine-1-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propan-2-yl]-3-piperidin-3-ylurea;methyl(oxo)borane?

The canonical SMILES for 1-[3-(1H-indol-3-yl)-1-oxo-1-[(1R)-1-(pyrrolidine-1-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propan-2-yl]-3-piperidin-3-ylurea;methyl(oxo)borane is CB=O.O=C(NC1CCCNC1)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)C[C@@H](C(=O)N1CCCC1)c1ccccc12.

What is the InChIKey of 1-[3-(1H-indol-3-yl)-1-oxo-1-[(1R)-1-(pyrrolidine-1-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propan-2-yl]-3-piperidin-3-ylurea;methyl(oxo)borane?

The InChIKey is NSDYDMWFUQFXRW-YEHLZPOLSA-N. The full InChI is InChI=1S/C35H44N6O3.CH3BO/c42-32(40-16-5-6-17-40)28-21-35(29-11-3-1-10-27(28)29)13-18-41(19-14-35)33(43)31(39-34(44)38-25-8-7-15-36-23-25)20-24-22-37-30-12-4-2-9-26(24)30;1-2-3/h1-4,9-12,22,25,28,31,36-37H,5-8,13-21,23H2,(H2,38,39,44);1H3/t25?,28-,31?;/m1./s1.

What are the key properties of 1-[3-(1H-indol-3-yl)-1-oxo-1-[(1R)-1-(pyrrolidine-1-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propan-2-yl]-3-piperidin-3-ylurea;methyl(oxo)borane?

1-[3-(1H-indol-3-yl)-1-oxo-1-[(1R)-1-(pyrrolidine-1-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propan-2-yl]-3-piperidin-3-ylurea;methyl(oxo)borane has a molecular weight of 638.62 g/mol, XLogP of 3.88, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1H-indol-3-yl)-1-oxo-1-[(1R)-1-(pyrrolidine-1-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]propan-2-yl]-3-piperidin-3-ylurea;methyl(oxo)borane is sourced from PubChem (CID 159869554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).