1-methyl-5-[5-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]pyrrole-3-carboxylic acid

C26H28N6O4 — CID 58981119

IUPAC1-methyl-5-[5-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]pyrrole-3-carboxylic acid
SMILESCc1ccc2[nH]cc(Cn3nc4c(c3-c3cc(C(=O)O)cn3C)c(=O)n(C)c(=O)n4CC(C)C)c2c1
InChIInChI=1S/C26H28N6O4/c1-14(2)11-31-23-21(24(33)30(5)26(31)36)22(20-9-16(25(34)35)12-29(20)4)32(28-23)13-17-10-27-19-7-6-15(3)8-18(17)19/h6-10,12,14,27H,11,13H2,1-5H3,(H,34,35)
InChIKeyWCPQUUWMEOSPMW-UHFFFAOYSA-N
MW488.55 g/mol
LogP3.09
Rot. Bonds6

About 1-methyl-5-[5-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]pyrrole-3-carboxylic acid

1-methyl-5-[5-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]pyrrole-3-carboxylic acid (PubChem CID 58981119) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is 1-methyl-5-[5-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[5-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]pyrrole-3-carboxylic acid
PubChem CID58981119
Molecular FormulaC26H28N6O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC Name1-methyl-5-[5-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]pyrrole-3-carboxylic acid
SMILESCc1ccc2[nH]cc(Cn3nc4c(c3-c3cc(C(=O)O)cn3C)c(=O)n(C)c(=O)n4CC(C)C)c2c1
InChIInChI=1S/C26H28N6O4/c1-14(2)11-31-23-21(24(33)30(5)26(31)36)22(20-9-16(25(34)35)12-29(20)4)32(28-23)13-17-10-27-19-7-6-15(3)8-18(17)19/h6-10,12,14,27H,11,13H2,1-5H3,(H,34,35)
InChIKeyWCPQUUWMEOSPMW-UHFFFAOYSA-N
XLogP3.09
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[5-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-methyl-5-[5-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]pyrrole-3-carboxylic acid (CID 58981119) is 1-methyl-5-[5-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[5-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-methyl-5-[5-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]pyrrole-3-carboxylic acid is Cc1ccc2[nH]cc(Cn3nc4c(c3-c3cc(C(=O)O)cn3C)c(=O)n(C)c(=O)n4CC(C)C)c2c1.
What is the InChIKey of 1-methyl-5-[5-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]pyrrole-3-carboxylic acid?
The InChIKey is WCPQUUWMEOSPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4/c1-14(2)11-31-23-21(24(33)30(5)26(31)36)22(20-9-16(25(34)35)12-29(20)4)32(28-23)13-17-10-27-19-7-6-15(3)8-18(17)19/h6-10,12,14,27H,11,13H2,1-5H3,(H,34,35).
What are the key properties of 1-methyl-5-[5-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]pyrrole-3-carboxylic acid?
1-methyl-5-[5-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]pyrrole-3-carboxylic acid has a molecular weight of 488.55 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[5-methyl-2-[(5-methyl-1H-indol-3-yl)methyl]-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 58981119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).