3-[[7-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]amino]cyclohexane-1-carboxylic acid

C24H28ClN7O4 — CID 129249624

About 3-[[7-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]amino]cyclohexane-1-carboxylic acid

3-[[7-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 129249624) has the molecular formula C24H28ClN7O4 and a molecular weight of 513.99 g/mol. Its IUPAC name is 3-[[7-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[7-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]amino]cyclohexane-1-carboxylic acid
• PubChem CID: 129249624
• Molecular Formula: C24H28ClN7O4
• Molecular Weight: 513.99 g/mol
• Exact Mass: 513.19
• IUPAC Name: 3-[[7-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]amino]cyclohexane-1-carboxylic acid
• SMILES: Cn1c(=O)n(Cc2cc3c(Cl)cccc3[nH]2)c(=O)c2c1nc(NC1CCCC(C(=O)O)C1)n2CCN
• InChI: InChI=1S/C24H28ClN7O4/c1-30-20-19(31(9-8-26)23(29-20)28-14-5-2-4-13(10-14)22(34)35)21(33)32(24(30)36)12-15-11-16-17(25)6-3-7-18(16)27-15/h3,6-7,11,13-14,27H,2,4-5,8-10,12,26H2,1H3,(H,28,29)(H,34,35)
• InChIKey: TYXLFGDUXBZYLL-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 152.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.99
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]amino]cyclohexane-1-carboxylic acid?

The IUPAC name of 3-[[7-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]amino]cyclohexane-1-carboxylic acid (CID 129249624) is 3-[[7-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]amino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 3-[[7-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]amino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 3-[[7-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]amino]cyclohexane-1-carboxylic acid is Cn1c(=O)n(Cc2cc3c(Cl)cccc3[nH]2)c(=O)c2c1nc(NC1CCCC(C(=O)O)C1)n2CCN.

What is the InChIKey of 3-[[7-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]amino]cyclohexane-1-carboxylic acid?

The InChIKey is TYXLFGDUXBZYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN7O4/c1-30-20-19(31(9-8-26)23(29-20)28-14-5-2-4-13(10-14)22(34)35)21(33)32(24(30)36)12-15-11-16-17(25)6-3-7-18(16)27-15/h3,6-7,11,13-14,27H,2,4-5,8-10,12,26H2,1H3,(H,28,29)(H,34,35).

What are the key properties of 3-[[7-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]amino]cyclohexane-1-carboxylic acid?

3-[[7-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 513.99 g/mol, XLogP of 2.09, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 129249624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).