methyl N-[6-[[1-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]carbamate

C28H30F3N7O4 — CID 59596366

About methyl N-[6-[[1-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]carbamate

methyl N-[6-[[1-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]carbamate (PubChem CID 59596366) has the molecular formula C28H30F3N7O4 and a molecular weight of 585.59 g/mol. Its IUPAC name is methyl N-[6-[[1-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[6-[[1-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]carbamate
• PubChem CID: 59596366
• Molecular Formula: C28H30F3N7O4
• Molecular Weight: 585.59 g/mol
• Exact Mass: 585.23
• IUPAC Name: methyl N-[6-[[1-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]carbamate
• SMILES: COC(=O)Nc1cc(Oc2ccc3c(c2)CCN3C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ncn1
• InChI: InChI=1S/C28H30F3N7O4/c1-36-9-11-37(12-10-36)16-19-3-4-20(14-22(19)28(29,30)31)34-26(39)38-8-7-18-13-21(5-6-23(18)38)42-25-15-24(32-17-33-25)35-27(40)41-2/h3-6,13-15,17H,7-12,16H2,1-2H3,(H,34,39)(H,32,33,35,40)
• InChIKey: DNPKMGICKSPPQN-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.59
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[[1-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]carbamate?

The IUPAC name of methyl N-[6-[[1-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]carbamate (CID 59596366) is methyl N-[6-[[1-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]carbamate.

What is the SMILES notation for methyl N-[6-[[1-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]carbamate?

The canonical SMILES for methyl N-[6-[[1-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]carbamate is COC(=O)Nc1cc(Oc2ccc3c(c2)CCN3C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ncn1.

What is the InChIKey of methyl N-[6-[[1-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]carbamate?

The InChIKey is DNPKMGICKSPPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O4/c1-36-9-11-37(12-10-36)16-19-3-4-20(14-22(19)28(29,30)31)34-26(39)38-8-7-18-13-21(5-6-23(18)38)42-25-15-24(32-17-33-25)35-27(40)41-2/h3-6,13-15,17H,7-12,16H2,1-2H3,(H,34,39)(H,32,33,35,40).

What are the key properties of methyl N-[6-[[1-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]carbamate?

methyl N-[6-[[1-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]carbamate has a molecular weight of 585.59 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[6-[[1-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 59596366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).