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

C26H32ClN7O4 — CID 129249556

IUPACethyl 3-[[7-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5[nH]4)c(=O)n3C)n2CCN)C1
InChIInChI=1S/C26H32ClN7O4/c1-3-38-24(36)15-6-4-7-16(12-15)30-25-31-22-21(33(25)11-10-28)23(35)34(26(37)32(22)2)14-17-13-18-19(27)8-5-9-20(18)29-17/h5,8-9,13,15-16,29H,3-4,6-7,10-12,14,28H2,1-2H3,(H,30,31)
InChIKeyWHPPKSKYLBCHKU-UHFFFAOYSA-N
MW542.04 g/mol
LogP2.57
Rot. Bonds8

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

ethyl 3-[[7-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]amino]cyclohexane-1-carboxylate (PubChem CID 129249556) has the molecular formula C26H32ClN7O4 and a molecular weight of 542.04 g/mol. Its IUPAC name is ethyl 3-[[7-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[7-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]amino]cyclohexane-1-carboxylate
PubChem CID129249556
Molecular FormulaC26H32ClN7O4
Molecular Weight542.04 g/mol
Exact Mass541.22
IUPAC Nameethyl 3-[[7-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]amino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5[nH]4)c(=O)n3C)n2CCN)C1
InChIInChI=1S/C26H32ClN7O4/c1-3-38-24(36)15-6-4-7-16(12-15)30-25-31-22-21(33(25)11-10-28)23(35)34(26(37)32(22)2)14-17-13-18-19(27)8-5-9-20(18)29-17/h5,8-9,13,15-16,29H,3-4,6-7,10-12,14,28H2,1-2H3,(H,30,31)
InChIKeyWHPPKSKYLBCHKU-UHFFFAOYSA-N
XLogP2.57
TPSA141.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.04
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-[[7-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]amino]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[7-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]amino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-[[7-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]amino]cyclohexane-1-carboxylate (CID 129249556) is ethyl 3-[[7-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-[[7-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-[[7-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]amino]cyclohexane-1-carboxylate is CCOC(=O)C1CCCC(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5[nH]4)c(=O)n3C)n2CCN)C1.
What is the InChIKey of ethyl 3-[[7-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]amino]cyclohexane-1-carboxylate?
The InChIKey is WHPPKSKYLBCHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN7O4/c1-3-38-24(36)15-6-4-7-16(12-15)30-25-31-22-21(33(25)11-10-28)23(35)34(26(37)32(22)2)14-17-13-18-19(27)8-5-9-20(18)29-17/h5,8-9,13,15-16,29H,3-4,6-7,10-12,14,28H2,1-2H3,(H,30,31).
What are the key properties of ethyl 3-[[7-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]amino]cyclohexane-1-carboxylate?
ethyl 3-[[7-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]amino]cyclohexane-1-carboxylate has a molecular weight of 542.04 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[7-(2-aminoethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3-methyl-2,6-dioxopurin-8-yl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 129249556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).