tert-butyl N-(4-aminophenyl)-N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate

C33H45FN4O4 — CID 67535703

About tert-butyl N-(4-aminophenyl)-N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate

tert-butyl N-(4-aminophenyl)-N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (PubChem CID 67535703) has the molecular formula C33H45FN4O4 and a molecular weight of 580.75 g/mol. Its IUPAC name is tert-butyl N-(4-aminophenyl)-N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(4-aminophenyl)-N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
• PubChem CID: 67535703
• Molecular Formula: C33H45FN4O4
• Molecular Weight: 580.75 g/mol
• Exact Mass: 580.34
• IUPAC Name: tert-butyl N-(4-aminophenyl)-N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
• SMILES: COCCCn1c(C2CCCN(C(=O)C[C@@H](C)N(C(=O)OC(C)(C)C)c3ccc(N)cc3)C2)c(C)c2cccc(F)c21
• InChI: InChI=1S/C33H45FN4O4/c1-22(38(32(40)42-33(3,4)5)26-15-13-25(35)14-16-26)20-29(39)36-17-8-10-24(21-36)30-23(2)27-11-7-12-28(34)31(27)37(30)18-9-19-41-6/h7,11-16,22,24H,8-10,17-21,35H2,1-6H3/t22-,24?/m1/s1
• InChIKey: HKXIBZSCUVZNSW-LETIRJCYSA-N
• XLogP: 6.63
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.75
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-aminophenyl)-N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-(4-aminophenyl)-N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (CID 67535703) is tert-butyl N-(4-aminophenyl)-N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-(4-aminophenyl)-N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-(4-aminophenyl)-N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is COCCCn1c(C2CCCN(C(=O)C[C@@H](C)N(C(=O)OC(C)(C)C)c3ccc(N)cc3)C2)c(C)c2cccc(F)c21.

What is the InChIKey of tert-butyl N-(4-aminophenyl)-N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

The InChIKey is HKXIBZSCUVZNSW-LETIRJCYSA-N. The full InChI is InChI=1S/C33H45FN4O4/c1-22(38(32(40)42-33(3,4)5)26-15-13-25(35)14-16-26)20-29(39)36-17-8-10-24(21-36)30-23(2)27-11-7-12-28(34)31(27)37(30)18-9-19-41-6/h7,11-16,22,24H,8-10,17-21,35H2,1-6H3/t22-,24?/m1/s1.

What are the key properties of tert-butyl N-(4-aminophenyl)-N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

tert-butyl N-(4-aminophenyl)-N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate has a molecular weight of 580.75 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(4-aminophenyl)-N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67535703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).