N-[(2R)-1-hydroxypropan-2-yl]-3-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]prop-2-ynamide

C32H32N4O3 — CID 123594038

About N-[(2R)-1-hydroxypropan-2-yl]-3-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]prop-2-ynamide

N-[(2R)-1-hydroxypropan-2-yl]-3-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]prop-2-ynamide (PubChem CID 123594038) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is N-[(2R)-1-hydroxypropan-2-yl]-3-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]prop-2-ynamide.

Molecular Properties

• Compound Name: N-[(2R)-1-hydroxypropan-2-yl]-3-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]prop-2-ynamide
• PubChem CID: 123594038
• Molecular Formula: C32H32N4O3
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.25
• IUPAC Name: N-[(2R)-1-hydroxypropan-2-yl]-3-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]prop-2-ynamide
• SMILES: C[C@H](CO)NC(=O)C#Cc1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(CN2CCCC2)cc1)c1ccccc1
• InChI: InChI=1S/C32H32N4O3/c1-22(21-37)33-29(38)16-12-23-11-15-27-28(19-23)35-32(39)30(27)31(25-7-3-2-4-8-25)34-26-13-9-24(10-14-26)20-36-17-5-6-18-36/h2-4,7-11,13-15,19,22,30,37H,5-6,17-18,20-21H2,1H3,(H,33,38)(H,35,39)/b34-31+/t22-,30?/m1/s1
• InChIKey: PYBXLDPYRZVQEV-HXAZGENASA-N
• XLogP: 3.99
• TPSA: 94.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxypropan-2-yl]-3-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]prop-2-ynamide?

The IUPAC name of N-[(2R)-1-hydroxypropan-2-yl]-3-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]prop-2-ynamide (CID 123594038) is N-[(2R)-1-hydroxypropan-2-yl]-3-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]prop-2-ynamide.

What is the SMILES notation for N-[(2R)-1-hydroxypropan-2-yl]-3-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]prop-2-ynamide?

The canonical SMILES for N-[(2R)-1-hydroxypropan-2-yl]-3-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]prop-2-ynamide is C[C@H](CO)NC(=O)C#Cc1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(CN2CCCC2)cc1)c1ccccc1.

What is the InChIKey of N-[(2R)-1-hydroxypropan-2-yl]-3-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]prop-2-ynamide?

The InChIKey is PYBXLDPYRZVQEV-HXAZGENASA-N. The full InChI is InChI=1S/C32H32N4O3/c1-22(21-37)33-29(38)16-12-23-11-15-27-28(19-23)35-32(39)30(27)31(25-7-3-2-4-8-25)34-26-13-9-24(10-14-26)20-36-17-5-6-18-36/h2-4,7-11,13-15,19,22,30,37H,5-6,17-18,20-21H2,1H3,(H,33,38)(H,35,39)/b34-31+/t22-,30?/m1/s1.

What are the key properties of N-[(2R)-1-hydroxypropan-2-yl]-3-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]prop-2-ynamide?

N-[(2R)-1-hydroxypropan-2-yl]-3-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]prop-2-ynamide has a molecular weight of 520.63 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-hydroxypropan-2-yl]-3-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]prop-2-ynamide is sourced from PubChem (CID 123594038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).