tert-butyl-[(2R)-1-oxo-3-phenyl-1-(5-pyridin-4-yl-2,3-dihydroindol-1-yl)propan-2-yl]carbamic acid

C27H29N3O3 — CID 69077584

About tert-butyl-[(2R)-1-oxo-3-phenyl-1-(5-pyridin-4-yl-2,3-dihydroindol-1-yl)propan-2-yl]carbamic acid

tert-butyl-[(2R)-1-oxo-3-phenyl-1-(5-pyridin-4-yl-2,3-dihydroindol-1-yl)propan-2-yl]carbamic acid (PubChem CID 69077584) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is tert-butyl-[(2R)-1-oxo-3-phenyl-1-(5-pyridin-4-yl-2,3-dihydroindol-1-yl)propan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(2R)-1-oxo-3-phenyl-1-(5-pyridin-4-yl-2,3-dihydroindol-1-yl)propan-2-yl]carbamic acid
• PubChem CID: 69077584
• Molecular Formula: C27H29N3O3
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.22
• IUPAC Name: tert-butyl-[(2R)-1-oxo-3-phenyl-1-(5-pyridin-4-yl-2,3-dihydroindol-1-yl)propan-2-yl]carbamic acid
• SMILES: CC(C)(C)N(C(=O)O)[C@H](Cc1ccccc1)C(=O)N1CCc2cc(-c3ccncc3)ccc21
• InChI: InChI=1S/C27H29N3O3/c1-27(2,3)30(26(32)33)24(17-19-7-5-4-6-8-19)25(31)29-16-13-22-18-21(9-10-23(22)29)20-11-14-28-15-12-20/h4-12,14-15,18,24H,13,16-17H2,1-3H3,(H,32,33)/t24-/m1/s1
• InChIKey: YNHSUANBFQJIIJ-XMMPIXPASA-N
• XLogP: 5.03
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-1-oxo-3-phenyl-1-(5-pyridin-4-yl-2,3-dihydroindol-1-yl)propan-2-yl]carbamic acid?

The IUPAC name of tert-butyl-[(2R)-1-oxo-3-phenyl-1-(5-pyridin-4-yl-2,3-dihydroindol-1-yl)propan-2-yl]carbamic acid (CID 69077584) is tert-butyl-[(2R)-1-oxo-3-phenyl-1-(5-pyridin-4-yl-2,3-dihydroindol-1-yl)propan-2-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[(2R)-1-oxo-3-phenyl-1-(5-pyridin-4-yl-2,3-dihydroindol-1-yl)propan-2-yl]carbamic acid?

The canonical SMILES for tert-butyl-[(2R)-1-oxo-3-phenyl-1-(5-pyridin-4-yl-2,3-dihydroindol-1-yl)propan-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H](Cc1ccccc1)C(=O)N1CCc2cc(-c3ccncc3)ccc21.

What is the InChIKey of tert-butyl-[(2R)-1-oxo-3-phenyl-1-(5-pyridin-4-yl-2,3-dihydroindol-1-yl)propan-2-yl]carbamic acid?

The InChIKey is YNHSUANBFQJIIJ-XMMPIXPASA-N. The full InChI is InChI=1S/C27H29N3O3/c1-27(2,3)30(26(32)33)24(17-19-7-5-4-6-8-19)25(31)29-16-13-22-18-21(9-10-23(22)29)20-11-14-28-15-12-20/h4-12,14-15,18,24H,13,16-17H2,1-3H3,(H,32,33)/t24-/m1/s1.

What are the key properties of tert-butyl-[(2R)-1-oxo-3-phenyl-1-(5-pyridin-4-yl-2,3-dihydroindol-1-yl)propan-2-yl]carbamic acid?

tert-butyl-[(2R)-1-oxo-3-phenyl-1-(5-pyridin-4-yl-2,3-dihydroindol-1-yl)propan-2-yl]carbamic acid has a molecular weight of 443.55 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2R)-1-oxo-3-phenyl-1-(5-pyridin-4-yl-2,3-dihydroindol-1-yl)propan-2-yl]carbamic acid is sourced from PubChem (CID 69077584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).