1-[3-[4-[2-[[5-[2-[5-chloro-7-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]-1H-indol-2-yl]cyclopropyl]-1H-indol-7-yl]amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one

C43H51ClN10O4 — CID 146587913

About 1-[3-[4-[2-[[5-[2-[5-chloro-7-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]-1H-indol-2-yl]cyclopropyl]-1H-indol-7-yl]amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[4-[2-[[5-[2-[5-chloro-7-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]-1H-indol-2-yl]cyclopropyl]-1H-indol-7-yl]amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 146587913) has the molecular formula C43H51ClN10O4 and a molecular weight of 807.40 g/mol. Its IUPAC name is 1-[3-[4-[2-[[5-[2-[5-chloro-7-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]-1H-indol-2-yl]cyclopropyl]-1H-indol-7-yl]amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-[2-[[5-[2-[5-chloro-7-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]-1H-indol-2-yl]cyclopropyl]-1H-indol-7-yl]amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 146587913
• Molecular Formula: C43H51ClN10O4
• Molecular Weight: 807.40 g/mol
• Exact Mass: 806.38
• IUPAC Name: 1-[3-[4-[2-[[5-[2-[5-chloro-7-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]-1H-indol-2-yl]cyclopropyl]-1H-indol-7-yl]amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(C4CC4c4cc5cc(Cl)cc(NCC(=O)N6CCN(C7CN(C(=O)C=C)C7)CC6)c5[nH]4)cc4cc[nH]c34)CC2)C1
• InChI: InChI=1S/C43H51ClN10O4/c1-3-38(55)53-23-31(24-53)49-7-11-51(12-8-49)40(57)21-46-36-17-28(15-27-5-6-45-42(27)36)33-20-34(33)35-18-29-16-30(44)19-37(43(29)48-35)47-22-41(58)52-13-9-50(10-14-52)32-25-54(26-32)39(56)4-2/h3-6,15-19,31-34,45-48H,1-2,7-14,20-26H2
• InChIKey: VVSHYLAAMDJVEM-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 143.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	807.40
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-[[5-[2-[5-chloro-7-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]-1H-indol-2-yl]cyclopropyl]-1H-indol-7-yl]amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-[2-[[5-[2-[5-chloro-7-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]-1H-indol-2-yl]cyclopropyl]-1H-indol-7-yl]amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one (CID 146587913) is 1-[3-[4-[2-[[5-[2-[5-chloro-7-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]-1H-indol-2-yl]cyclopropyl]-1H-indol-7-yl]amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-[2-[[5-[2-[5-chloro-7-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]-1H-indol-2-yl]cyclopropyl]-1H-indol-7-yl]amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-[2-[[5-[2-[5-chloro-7-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]-1H-indol-2-yl]cyclopropyl]-1H-indol-7-yl]amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(N2CCN(C(=O)CNc3cc(C4CC4c4cc5cc(Cl)cc(NCC(=O)N6CCN(C7CN(C(=O)C=C)C7)CC6)c5[nH]4)cc4cc[nH]c34)CC2)C1.

What is the InChIKey of 1-[3-[4-[2-[[5-[2-[5-chloro-7-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]-1H-indol-2-yl]cyclopropyl]-1H-indol-7-yl]amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?

The InChIKey is VVSHYLAAMDJVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51ClN10O4/c1-3-38(55)53-23-31(24-53)49-7-11-51(12-8-49)40(57)21-46-36-17-28(15-27-5-6-45-42(27)36)33-20-34(33)35-18-29-16-30(44)19-37(43(29)48-35)47-22-41(58)52-13-9-50(10-14-52)32-25-54(26-32)39(56)4-2/h3-6,15-19,31-34,45-48H,1-2,7-14,20-26H2.

What are the key properties of 1-[3-[4-[2-[[5-[2-[5-chloro-7-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]-1H-indol-2-yl]cyclopropyl]-1H-indol-7-yl]amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one?

1-[3-[4-[2-[[5-[2-[5-chloro-7-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]-1H-indol-2-yl]cyclopropyl]-1H-indol-7-yl]amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 807.40 g/mol, XLogP of 3.48, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[2-[[5-[2-[5-chloro-7-[[2-oxo-2-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]ethyl]amino]-1H-indol-2-yl]cyclopropyl]-1H-indol-7-yl]amino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146587913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).