1-[6-[[4-(2,3-dihydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone

C27H29N7O2 — CID 44581222

About 1-[6-[[4-(2,3-dihydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone

1-[6-[[4-(2,3-dihydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone (PubChem CID 44581222) has the molecular formula C27H29N7O2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 1-[6-[[4-(2,3-dihydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

• Compound Name: 1-[6-[[4-(2,3-dihydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone
• PubChem CID: 44581222
• Molecular Formula: C27H29N7O2
• Molecular Weight: 483.58 g/mol
• Exact Mass: 483.24
• IUPAC Name: 1-[6-[[4-(2,3-dihydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone
• SMILES: COc1cc2c(cc1Nc1nc(N3CCc4ccccc43)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
• InChI: InChI=1S/C27H29N7O2/c1-32(2)16-24(35)33-12-10-18-14-23(36-3)20(15-22(18)33)29-27-30-25-19(8-11-28-25)26(31-27)34-13-9-17-6-4-5-7-21(17)34/h4-8,11,14-15H,9-10,12-13,16H2,1-3H3,(H2,28,29,30,31)
• InChIKey: MUCIWJFQZDAZJT-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.58
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-(2,3-dihydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone?

The IUPAC name of 1-[6-[[4-(2,3-dihydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone (CID 44581222) is 1-[6-[[4-(2,3-dihydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone.

What is the SMILES notation for 1-[6-[[4-(2,3-dihydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone?

The canonical SMILES for 1-[6-[[4-(2,3-dihydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone is COc1cc2c(cc1Nc1nc(N3CCc4ccccc43)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2.

What is the InChIKey of 1-[6-[[4-(2,3-dihydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone?

The InChIKey is MUCIWJFQZDAZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O2/c1-32(2)16-24(35)33-12-10-18-14-23(36-3)20(15-22(18)33)29-27-30-25-19(8-11-28-25)26(31-27)34-13-9-17-6-4-5-7-21(17)34/h4-8,11,14-15H,9-10,12-13,16H2,1-3H3,(H2,28,29,30,31).

What are the key properties of 1-[6-[[4-(2,3-dihydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone?

1-[6-[[4-(2,3-dihydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 483.58 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[4-(2,3-dihydroindol-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 44581222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).