2-[7,8-dichloro-10-(2-methyltriazol-4-yl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl]acetic acid

C17H15Cl2N5O3 — CID 171774927

About 2-[7,8-dichloro-10-(2-methyltriazol-4-yl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl]acetic acid

2-[7,8-dichloro-10-(2-methyltriazol-4-yl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl]acetic acid (PubChem CID 171774927) has the molecular formula C17H15Cl2N5O3 and a molecular weight of 408.25 g/mol. Its IUPAC name is 2-[7,8-dichloro-10-(2-methyltriazol-4-yl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7,8-dichloro-10-(2-methyltriazol-4-yl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl]acetic acid
• PubChem CID: 171774927
• Molecular Formula: C17H15Cl2N5O3
• Molecular Weight: 408.25 g/mol
• Exact Mass: 407.06
• IUPAC Name: 2-[7,8-dichloro-10-(2-methyltriazol-4-yl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl]acetic acid
• SMILES: Cn1ncc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC(=O)NCC4CC(=O)O)n1
• InChI: InChI=1S/C17H15Cl2N5O3/c1-24-21-6-11(23-24)8-3-10(18)15(19)17-14(8)9-4-12(25)20-5-7(2-13(26)27)16(9)22-17/h3,6-7,22H,2,4-5H2,1H3,(H,20,25)(H,26,27)
• InChIKey: CDDKIBBLWTYDGZ-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 112.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.25
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[7,8-dichloro-10-(2-methyltriazol-4-yl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl]acetic acid?

The IUPAC name of 2-[7,8-dichloro-10-(2-methyltriazol-4-yl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl]acetic acid (CID 171774927) is 2-[7,8-dichloro-10-(2-methyltriazol-4-yl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl]acetic acid.

What is the SMILES notation for 2-[7,8-dichloro-10-(2-methyltriazol-4-yl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl]acetic acid?

The canonical SMILES for 2-[7,8-dichloro-10-(2-methyltriazol-4-yl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl]acetic acid is Cn1ncc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC(=O)NCC4CC(=O)O)n1.

What is the InChIKey of 2-[7,8-dichloro-10-(2-methyltriazol-4-yl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl]acetic acid?

The InChIKey is CDDKIBBLWTYDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N5O3/c1-24-21-6-11(23-24)8-3-10(18)15(19)17-14(8)9-4-12(25)20-5-7(2-13(26)27)16(9)22-17/h3,6-7,22H,2,4-5H2,1H3,(H,20,25)(H,26,27).

What are the key properties of 2-[7,8-dichloro-10-(2-methyltriazol-4-yl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl]acetic acid?

2-[7,8-dichloro-10-(2-methyltriazol-4-yl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl]acetic acid has a molecular weight of 408.25 g/mol, XLogP of 2.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7,8-dichloro-10-(2-methyltriazol-4-yl)-2-oxo-3,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-5-yl]acetic acid is sourced from PubChem (CID 171774927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).