1-[5-[[[3-[1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2,3-dihydropyrrol-5-yl]-3-(methylamino)pentyl]-methylamino]methyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone

C30H41FN4O — CID 90776249

About 1-[5-[[[3-[1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2,3-dihydropyrrol-5-yl]-3-(methylamino)pentyl]-methylamino]methyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone

1-[5-[[[3-[1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2,3-dihydropyrrol-5-yl]-3-(methylamino)pentyl]-methylamino]methyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 90776249) has the molecular formula C30H41FN4O and a molecular weight of 492.68 g/mol. Its IUPAC name is 1-[5-[[[3-[1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2,3-dihydropyrrol-5-yl]-3-(methylamino)pentyl]-methylamino]methyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[[[3-[1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2,3-dihydropyrrol-5-yl]-3-(methylamino)pentyl]-methylamino]methyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone
• PubChem CID: 90776249
• Molecular Formula: C30H41FN4O
• Molecular Weight: 492.68 g/mol
• Exact Mass: 492.33
• IUPAC Name: 1-[5-[[[3-[1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2,3-dihydropyrrol-5-yl]-3-(methylamino)pentyl]-methylamino]methyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone
• SMILES: CCC(CCN(C)Cc1ccc2c(c1)CC(C)N2C(C)=O)(NC)C1=CCCN1C1=CC=C(F)C=CC1
• InChI: InChI=1S/C30H41FN4O/c1-6-30(32-4,29-11-8-17-34(29)27-10-7-9-26(31)13-14-27)16-18-33(5)21-24-12-15-28-25(20-24)19-22(2)35(28)23(3)36/h7,9,11-15,20,22,32H,6,8,10,16-19,21H2,1-5H3
• InChIKey: KBQZVGVDRQGWHL-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 38.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.68
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[[3-[1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2,3-dihydropyrrol-5-yl]-3-(methylamino)pentyl]-methylamino]methyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone?

The IUPAC name of 1-[5-[[[3-[1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2,3-dihydropyrrol-5-yl]-3-(methylamino)pentyl]-methylamino]methyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone (CID 90776249) is 1-[5-[[[3-[1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2,3-dihydropyrrol-5-yl]-3-(methylamino)pentyl]-methylamino]methyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone.

What is the SMILES notation for 1-[5-[[[3-[1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2,3-dihydropyrrol-5-yl]-3-(methylamino)pentyl]-methylamino]methyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone?

The canonical SMILES for 1-[5-[[[3-[1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2,3-dihydropyrrol-5-yl]-3-(methylamino)pentyl]-methylamino]methyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone is CCC(CCN(C)Cc1ccc2c(c1)CC(C)N2C(C)=O)(NC)C1=CCCN1C1=CC=C(F)C=CC1.

What is the InChIKey of 1-[5-[[[3-[1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2,3-dihydropyrrol-5-yl]-3-(methylamino)pentyl]-methylamino]methyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone?

The InChIKey is KBQZVGVDRQGWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN4O/c1-6-30(32-4,29-11-8-17-34(29)27-10-7-9-26(31)13-14-27)16-18-33(5)21-24-12-15-28-25(20-24)19-22(2)35(28)23(3)36/h7,9,11-15,20,22,32H,6,8,10,16-19,21H2,1-5H3.

What are the key properties of 1-[5-[[[3-[1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2,3-dihydropyrrol-5-yl]-3-(methylamino)pentyl]-methylamino]methyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone?

1-[5-[[[3-[1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2,3-dihydropyrrol-5-yl]-3-(methylamino)pentyl]-methylamino]methyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 492.68 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[[3-[1-(4-fluorocyclohepta-1,3,5-trien-1-yl)-2,3-dihydropyrrol-5-yl]-3-(methylamino)pentyl]-methylamino]methyl]-2-methyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 90776249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).