2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-(2-methylpropyl)benzamide

C30H36FN8O3+ — CID 123924017

About 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-(2-methylpropyl)benzamide

2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-(2-methylpropyl)benzamide (PubChem CID 123924017) has the molecular formula C30H36FN8O3+ and a molecular weight of 575.67 g/mol. Its IUPAC name is 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-(2-methylpropyl)benzamide
• PubChem CID: 123924017
• Molecular Formula: C30H36FN8O3+
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.29
• IUPAC Name: 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-(2-methylpropyl)benzamide
• SMILES: COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(=O)NCC(C)C)c3cc[nH]c3[nH+]1)N(C(=O)CN(C)C)CC2
• InChI: InChI=1S/C30H35FN8O3/c1-17(2)15-33-29(41)26-20(31)7-6-8-21(26)34-28-19-9-11-32-27(19)36-30(37-28)35-22-14-23-18(13-24(22)42-5)10-12-39(23)25(40)16-38(3)4/h6-9,11,13-14,17H,10,12,15-16H2,1-5H3,(H,33,41)(H3,32,34,35,36,37)/p+1
• InChIKey: TXWNLPKFFQIOHB-UHFFFAOYSA-O
• XLogP: 3.85
• TPSA: 128.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-(2-methylpropyl)benzamide (CID 123924017) is 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-(2-methylpropyl)benzamide.

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

The canonical SMILES for 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-(2-methylpropyl)benzamide is COc1cc2c(cc1Nc1nc(Nc3cccc(F)c3C(=O)NCC(C)C)c3cc[nH]c3[nH+]1)N(C(=O)CN(C)C)CC2.

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

The InChIKey is TXWNLPKFFQIOHB-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H35FN8O3/c1-17(2)15-33-29(41)26-20(31)7-6-8-21(26)34-28-19-9-11-32-27(19)36-30(37-28)35-22-14-23-18(13-24(22)42-5)10-12-39(23)25(40)16-38(3)4/h6-9,11,13-14,17H,10,12,15-16H2,1-5H3,(H,33,41)(H3,32,34,35,36,37)/p+1.

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

2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-(2-methylpropyl)benzamide has a molecular weight of 575.67 g/mol, XLogP of 3.85, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 123924017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).