tert-butyl (2R)-2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate

C29H33ClN4O5 — CID 169185610

About tert-butyl (2R)-2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate

tert-butyl (2R)-2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (PubChem CID 169185610) has the molecular formula C29H33ClN4O5 and a molecular weight of 553.06 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
• PubChem CID: 169185610
• Molecular Formula: C29H33ClN4O5
• Molecular Weight: 553.06 g/mol
• Exact Mass: 552.21
• IUPAC Name: tert-butyl (2R)-2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
• SMILES: COc1c(Cl)cccc1Nc1c(-c2ccncc2OC[C@H]2CCN2C(=O)OC(C)(C)C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C29H33ClN4O5/c1-29(2,3)39-28(36)34-14-12-17(34)16-38-23-15-31-13-11-18(23)25-26(24-20(32-25)8-6-10-22(24)35)33-21-9-5-7-19(30)27(21)37-4/h5,7,9,11,13,15,17,32-33H,6,8,10,12,14,16H2,1-4H3/t17-/m1/s1
• InChIKey: XYVZYWGFUNBWDL-QGZVFWFLSA-N
• XLogP: 6.39
• TPSA: 105.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.06
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (CID 169185610) is tert-butyl (2R)-2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is COc1c(Cl)cccc1Nc1c(-c2ccncc2OC[C@H]2CCN2C(=O)OC(C)(C)C)[nH]c2c1C(=O)CCC2.

What is the InChIKey of tert-butyl (2R)-2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

The InChIKey is XYVZYWGFUNBWDL-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H33ClN4O5/c1-29(2,3)39-28(36)34-14-12-17(34)16-38-23-15-31-13-11-18(23)25-26(24-20(32-25)8-6-10-22(24)35)33-21-9-5-7-19(30)27(21)37-4/h5,7,9,11,13,15,17,32-33H,6,8,10,12,14,16H2,1-4H3/t17-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

tert-butyl (2R)-2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 553.06 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydroindol-2-yl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 169185610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).