tert-butyl (3aR,7aR)-1-[5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]pentanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate

C29H40BrClN4O4 — CID 171613116

About tert-butyl (3aR,7aR)-1-[5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]pentanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate

tert-butyl (3aR,7aR)-1-[5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]pentanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate (PubChem CID 171613116) has the molecular formula C29H40BrClN4O4 and a molecular weight of 624.02 g/mol. Its IUPAC name is tert-butyl (3aR,7aR)-1-[5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]pentanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3aR,7aR)-1-[5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]pentanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate
• PubChem CID: 171613116
• Molecular Formula: C29H40BrClN4O4
• Molecular Weight: 624.02 g/mol
• Exact Mass: 622.19
• IUPAC Name: tert-butyl (3aR,7aR)-1-[5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]pentanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H]2CCN(C(=O)CCCCc3c(Cl)cc4c(cnn4C4CCCCO4)c3Br)[C@H]2C1
• InChI: InChI=1S/C29H40BrClN4O4/c1-29(2,3)39-28(37)33-13-11-19-12-14-34(24(19)18-33)25(36)9-5-4-8-20-22(31)16-23-21(27(20)30)17-32-35(23)26-10-6-7-15-38-26/h16-17,19,24,26H,4-15,18H2,1-3H3/t19-,24-,26?/m0/s1
• InChIKey: XORZLPVWWZUZRE-MXNUGYDDSA-N
• XLogP: 6.72
• TPSA: 76.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.02
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,7aR)-1-[5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]pentanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate?

The IUPAC name of tert-butyl (3aR,7aR)-1-[5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]pentanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate (CID 171613116) is tert-butyl (3aR,7aR)-1-[5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]pentanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for tert-butyl (3aR,7aR)-1-[5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]pentanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for tert-butyl (3aR,7aR)-1-[5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]pentanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]2CCN(C(=O)CCCCc3c(Cl)cc4c(cnn4C4CCCCO4)c3Br)[C@H]2C1.

What is the InChIKey of tert-butyl (3aR,7aR)-1-[5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]pentanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate?

The InChIKey is XORZLPVWWZUZRE-MXNUGYDDSA-N. The full InChI is InChI=1S/C29H40BrClN4O4/c1-29(2,3)39-28(37)33-13-11-19-12-14-34(24(19)18-33)25(36)9-5-4-8-20-22(31)16-23-21(27(20)30)17-32-35(23)26-10-6-7-15-38-26/h16-17,19,24,26H,4-15,18H2,1-3H3/t19-,24-,26?/m0/s1.

What are the key properties of tert-butyl (3aR,7aR)-1-[5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]pentanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate?

tert-butyl (3aR,7aR)-1-[5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]pentanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate has a molecular weight of 624.02 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3aR,7aR)-1-[5-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]pentanoyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 171613116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).