3-[4-[[1-[(4-chloro-1H-indol-2-yl)-(1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]propanoic acid

C31H26ClN9O4 — CID 129250719

IUPAC3-[4-[[1-[(4-chloro-1H-indol-2-yl)-(1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]propanoic acid
SMILESCn1c(Nc2ccnc(CCC(=O)O)n2)nc2c1c(=O)n(C(c1cc3ccccc3[nH]1)c1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C31H26ClN9O4/c1-39-27-28(38-30(39)37-24-12-13-33-23(36-24)10-11-25(42)43)40(2)31(45)41(29(27)44)26(21-14-16-6-3-4-8-19(16)34-21)22-15-17-18(32)7-5-9-20(17)35-22/h3-9,12-15,26,34-35H,10-11H2,1-2H3,(H,42,43)(H,33,36,37,38)
InChIKeyGHXPSYXXVKQXTM-UHFFFAOYSA-N
MW624.06 g/mol
LogP4.24
Rot. Bonds8

About 3-[4-[[1-[(4-chloro-1H-indol-2-yl)-(1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]propanoic acid

3-[4-[[1-[(4-chloro-1H-indol-2-yl)-(1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]propanoic acid (PubChem CID 129250719) has the molecular formula C31H26ClN9O4 and a molecular weight of 624.06 g/mol. Its IUPAC name is 3-[4-[[1-[(4-chloro-1H-indol-2-yl)-(1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[1-[(4-chloro-1H-indol-2-yl)-(1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]propanoic acid
PubChem CID129250719
Molecular FormulaC31H26ClN9O4
Molecular Weight624.06 g/mol
Exact Mass623.18
IUPAC Name3-[4-[[1-[(4-chloro-1H-indol-2-yl)-(1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]propanoic acid
SMILESCn1c(Nc2ccnc(CCC(=O)O)n2)nc2c1c(=O)n(C(c1cc3ccccc3[nH]1)c1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C31H26ClN9O4/c1-39-27-28(38-30(39)37-24-12-13-33-23(36-24)10-11-25(42)43)40(2)31(45)41(29(27)44)26(21-14-16-6-3-4-8-19(16)34-21)22-15-17-18(32)7-5-9-20(17)35-22/h3-9,12-15,26,34-35H,10-11H2,1-2H3,(H,42,43)(H,33,36,37,38)
InChIKeyGHXPSYXXVKQXTM-UHFFFAOYSA-N
XLogP4.24
TPSA168.51 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.06
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-[4-[[1-[(4-chloro-1H-indol-2-yl)-(1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[(4-chloro-1H-indol-2-yl)-(1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]propanoic acid?
The IUPAC name of 3-[4-[[1-[(4-chloro-1H-indol-2-yl)-(1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]propanoic acid (CID 129250719) is 3-[4-[[1-[(4-chloro-1H-indol-2-yl)-(1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[1-[(4-chloro-1H-indol-2-yl)-(1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]propanoic acid?
The canonical SMILES for 3-[4-[[1-[(4-chloro-1H-indol-2-yl)-(1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]propanoic acid is Cn1c(Nc2ccnc(CCC(=O)O)n2)nc2c1c(=O)n(C(c1cc3ccccc3[nH]1)c1cc3c(Cl)cccc3[nH]1)c(=O)n2C.
What is the InChIKey of 3-[4-[[1-[(4-chloro-1H-indol-2-yl)-(1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]propanoic acid?
The InChIKey is GHXPSYXXVKQXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN9O4/c1-39-27-28(38-30(39)37-24-12-13-33-23(36-24)10-11-25(42)43)40(2)31(45)41(29(27)44)26(21-14-16-6-3-4-8-19(16)34-21)22-15-17-18(32)7-5-9-20(17)35-22/h3-9,12-15,26,34-35H,10-11H2,1-2H3,(H,42,43)(H,33,36,37,38).
What are the key properties of 3-[4-[[1-[(4-chloro-1H-indol-2-yl)-(1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]propanoic acid?
3-[4-[[1-[(4-chloro-1H-indol-2-yl)-(1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]propanoic acid has a molecular weight of 624.06 g/mol, XLogP of 4.24, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-[(4-chloro-1H-indol-2-yl)-(1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]pyrimidin-2-yl]propanoic acid is sourced from PubChem (CID 129250719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).