2-cyclopropylsulfonyl-1-[2-[(1R,3S,4S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indole-3,5-dicarboxamide

C28H30N6O6S — CID 126617608

About 2-cyclopropylsulfonyl-1-[2-[(1R,3S,4S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indole-3,5-dicarboxamide

2-cyclopropylsulfonyl-1-[2-[(1R,3S,4S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indole-3,5-dicarboxamide (PubChem CID 126617608) has the molecular formula C28H30N6O6S and a molecular weight of 578.65 g/mol. Its IUPAC name is 2-cyclopropylsulfonyl-1-[2-[(1R,3S,4S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indole-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-cyclopropylsulfonyl-1-[2-[(1R,3S,4S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indole-3,5-dicarboxamide
• PubChem CID: 126617608
• Molecular Formula: C28H30N6O6S
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.19
• IUPAC Name: 2-cyclopropylsulfonyl-1-[2-[(1R,3S,4S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indole-3,5-dicarboxamide
• SMILES: Cc1cccc(NC(=O)[C@@H]2[C@H]3CC[C@H](C3)N2C(=O)Cn2c(S(=O)(=O)C3CC3)c(C(N)=O)c3cc(C(N)=O)ccc32)n1
• InChI: InChI=1S/C28H30N6O6S/c1-14-3-2-4-21(31-14)32-27(38)24-15-5-7-17(11-15)34(24)22(35)13-33-20-10-6-16(25(29)36)12-19(20)23(26(30)37)28(33)41(39,40)18-8-9-18/h2-4,6,10,12,15,17-18,24H,5,7-9,11,13H2,1H3,(H2,29,36)(H2,30,37)(H,31,32,38)/t15-,17+,24-/m0/s1
• InChIKey: BOVAVWQSNMXBLR-ICKUNSISSA-N
• XLogP: 1.50
• TPSA: 187.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylsulfonyl-1-[2-[(1R,3S,4S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indole-3,5-dicarboxamide?

The IUPAC name of 2-cyclopropylsulfonyl-1-[2-[(1R,3S,4S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indole-3,5-dicarboxamide (CID 126617608) is 2-cyclopropylsulfonyl-1-[2-[(1R,3S,4S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indole-3,5-dicarboxamide.

What is the SMILES notation for 2-cyclopropylsulfonyl-1-[2-[(1R,3S,4S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indole-3,5-dicarboxamide?

The canonical SMILES for 2-cyclopropylsulfonyl-1-[2-[(1R,3S,4S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indole-3,5-dicarboxamide is Cc1cccc(NC(=O)[C@@H]2[C@H]3CC[C@H](C3)N2C(=O)Cn2c(S(=O)(=O)C3CC3)c(C(N)=O)c3cc(C(N)=O)ccc32)n1.

What is the InChIKey of 2-cyclopropylsulfonyl-1-[2-[(1R,3S,4S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indole-3,5-dicarboxamide?

The InChIKey is BOVAVWQSNMXBLR-ICKUNSISSA-N. The full InChI is InChI=1S/C28H30N6O6S/c1-14-3-2-4-21(31-14)32-27(38)24-15-5-7-17(11-15)34(24)22(35)13-33-20-10-6-16(25(29)36)12-19(20)23(26(30)37)28(33)41(39,40)18-8-9-18/h2-4,6,10,12,15,17-18,24H,5,7-9,11,13H2,1H3,(H2,29,36)(H2,30,37)(H,31,32,38)/t15-,17+,24-/m0/s1.

What are the key properties of 2-cyclopropylsulfonyl-1-[2-[(1R,3S,4S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indole-3,5-dicarboxamide?

2-cyclopropylsulfonyl-1-[2-[(1R,3S,4S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indole-3,5-dicarboxamide has a molecular weight of 578.65 g/mol, XLogP of 1.50, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropylsulfonyl-1-[2-[(1R,3S,4S)-3-[(6-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indole-3,5-dicarboxamide is sourced from PubChem (CID 126617608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).