ethane;methyl 3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate

C27H29Cl2N7O4 — CID 145335965

IUPACethane;methyl 3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate
SMILESCC.COC(=O)CCc1nc(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5[nH]4)c(=O)n3C)n2C)ccc1Cl
InChIInChI=1S/C25H23Cl2N7O4.C2H6/c1-32-21-22(31-24(32)30-19-9-7-16(27)18(29-19)8-10-20(35)38-3)33(2)25(37)34(23(21)36)12-13-11-14-15(26)5-4-6-17(14)28-13;1-2/h4-7,9,11,28H,8,10,12H2,1-3H3,(H,29,30,31);1-2H3
InChIKeyKEUZDOOVZKPFRA-UHFFFAOYSA-N
MW586.48 g/mol
LogP4.54
Rot. Bonds7

About ethane;methyl 3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate

ethane;methyl 3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate (PubChem CID 145335965) has the molecular formula C27H29Cl2N7O4 and a molecular weight of 586.48 g/mol. Its IUPAC name is ethane;methyl 3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate.

Molecular Properties

Compound Nameethane;methyl 3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate
PubChem CID145335965
Molecular FormulaC27H29Cl2N7O4
Molecular Weight586.48 g/mol
Exact Mass585.17
IUPAC Nameethane;methyl 3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate
SMILESCC.COC(=O)CCc1nc(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5[nH]4)c(=O)n3C)n2C)ccc1Cl
InChIInChI=1S/C25H23Cl2N7O4.C2H6/c1-32-21-22(31-24(32)30-19-9-7-16(27)18(29-19)8-10-20(35)38-3)33(2)25(37)34(23(21)36)12-13-11-14-15(26)5-4-6-17(14)28-13;1-2/h4-7,9,11,28H,8,10,12H2,1-3H3,(H,29,30,31);1-2H3
InChIKeyKEUZDOOVZKPFRA-UHFFFAOYSA-N
XLogP4.54
TPSA128.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.48
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethane;methyl 3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate?
The IUPAC name of ethane;methyl 3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate (CID 145335965) is ethane;methyl 3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate.
What is the SMILES notation for ethane;methyl 3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate?
The canonical SMILES for ethane;methyl 3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate is CC.COC(=O)CCc1nc(Nc2nc3c(c(=O)n(Cc4cc5c(Cl)cccc5[nH]4)c(=O)n3C)n2C)ccc1Cl.
What is the InChIKey of ethane;methyl 3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate?
The InChIKey is KEUZDOOVZKPFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N7O4.C2H6/c1-32-21-22(31-24(32)30-19-9-7-16(27)18(29-19)8-10-20(35)38-3)33(2)25(37)34(23(21)36)12-13-11-14-15(26)5-4-6-17(14)28-13;1-2/h4-7,9,11,28H,8,10,12H2,1-3H3,(H,29,30,31);1-2H3.
What are the key properties of ethane;methyl 3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate?
ethane;methyl 3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate has a molecular weight of 586.48 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[3-chloro-6-[[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]-2-pyridinyl]propanoate is sourced from PubChem (CID 145335965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).