3-cyclopropyl-2-(2,6-dimethyl-4-pyridinyl)-6-[6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indole

C29H31N5O2S — CID 164553722

About 3-cyclopropyl-2-(2,6-dimethyl-4-pyridinyl)-6-[6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indole

3-cyclopropyl-2-(2,6-dimethyl-4-pyridinyl)-6-[6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indole (PubChem CID 164553722) has the molecular formula C29H31N5O2S and a molecular weight of 513.67 g/mol. Its IUPAC name is 3-cyclopropyl-2-(2,6-dimethyl-4-pyridinyl)-6-[6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indole.

Molecular Properties

• Compound Name: 3-cyclopropyl-2-(2,6-dimethyl-4-pyridinyl)-6-[6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indole
• PubChem CID: 164553722
• Molecular Formula: C29H31N5O2S
• Molecular Weight: 513.67 g/mol
• Exact Mass: 513.22
• IUPAC Name: 3-cyclopropyl-2-(2,6-dimethyl-4-pyridinyl)-6-[6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indole
• SMILES: Cc1cc(-c2[nH]c3cc(-c4ccc(N5CC6(C5)CN(S(C)(=O)=O)C6)nc4)ccc3c2C2CC2)cc(C)n1
• InChI: InChI=1S/C29H31N5O2S/c1-18-10-23(11-19(2)31-18)28-27(20-4-5-20)24-8-6-21(12-25(24)32-28)22-7-9-26(30-13-22)33-14-29(15-33)16-34(17-29)37(3,35)36/h6-13,20,32H,4-5,14-17H2,1-3H3
• InChIKey: JYRHUKKTZQETLZ-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.67
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-(2,6-dimethyl-4-pyridinyl)-6-[6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indole?

The IUPAC name of 3-cyclopropyl-2-(2,6-dimethyl-4-pyridinyl)-6-[6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indole (CID 164553722) is 3-cyclopropyl-2-(2,6-dimethyl-4-pyridinyl)-6-[6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indole.

What is the SMILES notation for 3-cyclopropyl-2-(2,6-dimethyl-4-pyridinyl)-6-[6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indole?

The canonical SMILES for 3-cyclopropyl-2-(2,6-dimethyl-4-pyridinyl)-6-[6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indole is Cc1cc(-c2[nH]c3cc(-c4ccc(N5CC6(C5)CN(S(C)(=O)=O)C6)nc4)ccc3c2C2CC2)cc(C)n1.

What is the InChIKey of 3-cyclopropyl-2-(2,6-dimethyl-4-pyridinyl)-6-[6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indole?

The InChIKey is JYRHUKKTZQETLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2S/c1-18-10-23(11-19(2)31-18)28-27(20-4-5-20)24-8-6-21(12-25(24)32-28)22-7-9-26(30-13-22)33-14-29(15-33)16-34(17-29)37(3,35)36/h6-13,20,32H,4-5,14-17H2,1-3H3.

What are the key properties of 3-cyclopropyl-2-(2,6-dimethyl-4-pyridinyl)-6-[6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indole?

3-cyclopropyl-2-(2,6-dimethyl-4-pyridinyl)-6-[6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indole has a molecular weight of 513.67 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-2-(2,6-dimethyl-4-pyridinyl)-6-[6-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)-3-pyridinyl]-1H-indole is sourced from PubChem (CID 164553722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).