1-(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-indol-1-ylethanone

C26H33ClN4O3S — CID 133071613

About 1-(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-indol-1-ylethanone

1-(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-indol-1-ylethanone (PubChem CID 133071613) has the molecular formula C26H33ClN4O3S and a molecular weight of 517.10 g/mol. Its IUPAC name is 1-(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-indol-1-ylethanone.

Molecular Properties

• Compound Name: 1-(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-indol-1-ylethanone
• PubChem CID: 133071613
• Molecular Formula: C26H33ClN4O3S
• Molecular Weight: 517.10 g/mol
• Exact Mass: 516.20
• IUPAC Name: 1-(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-indol-1-ylethanone
• SMILES: CC(C)N1CCCN(S(C)(=O)=O)c2cc(Cl)ccc2CN(C(=O)Cn2ccc3ccccc32)CC1
• InChI: InChI=1S/C26H33ClN4O3S/c1-20(2)28-12-6-13-31(35(3,33)34)25-17-23(27)10-9-22(25)18-30(16-15-28)26(32)19-29-14-11-21-7-4-5-8-24(21)29/h4-5,7-11,14,17,20H,6,12-13,15-16,18-19H2,1-3H3
• InChIKey: YOEODWBBBBGZAX-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 65.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.10
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-indol-1-ylethanone?

The IUPAC name of 1-(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-indol-1-ylethanone (CID 133071613) is 1-(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-indol-1-ylethanone.

What is the SMILES notation for 1-(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-indol-1-ylethanone?

The canonical SMILES for 1-(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-indol-1-ylethanone is CC(C)N1CCCN(S(C)(=O)=O)c2cc(Cl)ccc2CN(C(=O)Cn2ccc3ccccc32)CC1.

What is the InChIKey of 1-(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-indol-1-ylethanone?

The InChIKey is YOEODWBBBBGZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O3S/c1-20(2)28-12-6-13-31(35(3,33)34)25-17-23(27)10-9-22(25)18-30(16-15-28)26(32)19-29-14-11-21-7-4-5-8-24(21)29/h4-5,7-11,14,17,20H,6,12-13,15-16,18-19H2,1-3H3.

What are the key properties of 1-(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-indol-1-ylethanone?

1-(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-indol-1-ylethanone has a molecular weight of 517.10 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(14-chloro-2-methylsulfonyl-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl)-2-indol-1-ylethanone is sourced from PubChem (CID 133071613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).