5-[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

C28H31N7O3 — CID 138580718

About 5-[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile

5-[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 138580718) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is 5-[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
• PubChem CID: 138580718
• Molecular Formula: C28H31N7O3
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.25
• IUPAC Name: 5-[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile
• SMILES: COc1cc2c(cc1Nc1nccc(-c3cc(C#N)c4c(c3)C(C)(CO)CN4)n1)CCN2C(=O)CN(C)C
• InChI: InChI=1S/C28H31N7O3/c1-28(16-36)15-31-26-19(13-29)9-18(10-20(26)28)21-5-7-30-27(32-21)33-22-11-17-6-8-35(25(37)14-34(2)3)23(17)12-24(22)38-4/h5,7,9-12,31,36H,6,8,14-16H2,1-4H3,(H,30,32,33)
• InChIKey: OHGWEJPIDTYQEK-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 126.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

The IUPAC name of 5-[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 138580718) is 5-[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile.

What is the SMILES notation for 5-[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

The canonical SMILES for 5-[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is COc1cc2c(cc1Nc1nccc(-c3cc(C#N)c4c(c3)C(C)(CO)CN4)n1)CCN2C(=O)CN(C)C.

What is the InChIKey of 5-[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

The InChIKey is OHGWEJPIDTYQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3/c1-28(16-36)15-31-26-19(13-29)9-18(10-20(26)28)21-5-7-30-27(32-21)33-22-11-17-6-8-35(25(37)14-34(2)3)23(17)12-24(22)38-4/h5,7,9-12,31,36H,6,8,14-16H2,1-4H3,(H,30,32,33).

What are the key properties of 5-[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile?

5-[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 513.60 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[1-[2-(dimethylamino)acetyl]-6-methoxy-2,3-dihydroindol-5-yl]amino]pyrimidin-4-yl]-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 138580718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).