N-[1-[5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1H-indole-2-carboxamide

C29H29ClFN5O3 — CID 77221278

About N-[1-[5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1H-indole-2-carboxamide

N-[1-[5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1H-indole-2-carboxamide (PubChem CID 77221278) has the molecular formula C29H29ClFN5O3 and a molecular weight of 550.03 g/mol. Its IUPAC name is N-[1-[5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1H-indole-2-carboxamide
• PubChem CID: 77221278
• Molecular Formula: C29H29ClFN5O3
• Molecular Weight: 550.03 g/mol
• Exact Mass: 549.19
• IUPAC Name: N-[1-[5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1H-indole-2-carboxamide
• SMILES: CC(C)(C)C(NC(=O)c1cc2cccc(F)c2[nH]1)C(=O)N1CC2CC1CN2C(=O)c1cc2ccc(Cl)cc2[nH]1
• InChI: InChI=1S/C29H29ClFN5O3/c1-29(2,3)25(34-26(37)22-10-16-5-4-6-20(31)24(16)33-22)28(39)36-14-18-12-19(36)13-35(18)27(38)23-9-15-7-8-17(30)11-21(15)32-23/h4-11,18-19,25,32-33H,12-14H2,1-3H3,(H,34,37)
• InChIKey: NYRMOECBHJRJSE-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 101.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.03
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1H-indole-2-carboxamide?

The IUPAC name of N-[1-[5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1H-indole-2-carboxamide (CID 77221278) is N-[1-[5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1H-indole-2-carboxamide.

What is the SMILES notation for N-[1-[5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1H-indole-2-carboxamide?

The canonical SMILES for N-[1-[5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1H-indole-2-carboxamide is CC(C)(C)C(NC(=O)c1cc2cccc(F)c2[nH]1)C(=O)N1CC2CC1CN2C(=O)c1cc2ccc(Cl)cc2[nH]1.

What is the InChIKey of N-[1-[5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1H-indole-2-carboxamide?

The InChIKey is NYRMOECBHJRJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN5O3/c1-29(2,3)25(34-26(37)22-10-16-5-4-6-20(31)24(16)33-22)28(39)36-14-18-12-19(36)13-35(18)27(38)23-9-15-7-8-17(30)11-21(15)32-23/h4-11,18-19,25,32-33H,12-14H2,1-3H3,(H,34,37).

What are the key properties of N-[1-[5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1H-indole-2-carboxamide?

N-[1-[5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1H-indole-2-carboxamide has a molecular weight of 550.03 g/mol, XLogP of 4.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-(6-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-7-fluoro-1H-indole-2-carboxamide is sourced from PubChem (CID 77221278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).