5-[2-[(5-chloro-1H-indol-3-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrrole-3-carboxamide

C26H26ClN7O3 — CID 58981014

About 5-[2-[(5-chloro-1H-indol-3-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrrole-3-carboxamide

5-[2-[(5-chloro-1H-indol-3-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrrole-3-carboxamide (PubChem CID 58981014) has the molecular formula C26H26ClN7O3 and a molecular weight of 519.99 g/mol. Its IUPAC name is 5-[2-[(5-chloro-1H-indol-3-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[(5-chloro-1H-indol-3-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrrole-3-carboxamide
• PubChem CID: 58981014
• Molecular Formula: C26H26ClN7O3
• Molecular Weight: 519.99 g/mol
• Exact Mass: 519.18
• IUPAC Name: 5-[2-[(5-chloro-1H-indol-3-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrrole-3-carboxamide
• SMILES: CNC(=O)c1cc(-c2c3c(=O)n(C)c(=O)n(CC4CC4)c3nn2Cc2c[nH]c3ccc(Cl)cc23)n(C)c1
• InChI: InChI=1S/C26H26ClN7O3/c1-28-24(35)15-8-20(31(2)12-15)22-21-23(33(11-14-4-5-14)26(37)32(3)25(21)36)30-34(22)13-16-10-29-19-7-6-17(27)9-18(16)19/h6-10,12,14,29H,4-5,11,13H2,1-3H3,(H,28,35)
• InChIKey: NXLYPZUOGYPPNF-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 111.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.99
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(5-chloro-1H-indol-3-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrrole-3-carboxamide?

The IUPAC name of 5-[2-[(5-chloro-1H-indol-3-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrrole-3-carboxamide (CID 58981014) is 5-[2-[(5-chloro-1H-indol-3-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrrole-3-carboxamide.

What is the SMILES notation for 5-[2-[(5-chloro-1H-indol-3-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrrole-3-carboxamide?

The canonical SMILES for 5-[2-[(5-chloro-1H-indol-3-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrrole-3-carboxamide is CNC(=O)c1cc(-c2c3c(=O)n(C)c(=O)n(CC4CC4)c3nn2Cc2c[nH]c3ccc(Cl)cc23)n(C)c1.

What is the InChIKey of 5-[2-[(5-chloro-1H-indol-3-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrrole-3-carboxamide?

The InChIKey is NXLYPZUOGYPPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O3/c1-28-24(35)15-8-20(31(2)12-15)22-21-23(33(11-14-4-5-14)26(37)32(3)25(21)36)30-34(22)13-16-10-29-19-7-6-17(27)9-18(16)19/h6-10,12,14,29H,4-5,11,13H2,1-3H3,(H,28,35).

What are the key properties of 5-[2-[(5-chloro-1H-indol-3-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrrole-3-carboxamide?

5-[2-[(5-chloro-1H-indol-3-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrrole-3-carboxamide has a molecular weight of 519.99 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(5-chloro-1H-indol-3-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 58981014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).