1-[6-[4-chloro-1-[6-[4-chloro-2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-prop-2-enoyl-2,3-dihydroindol-3-yl]-2-[4-[(dimethylamino)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one

C58H55Cl2N9O2 — CID 146411062

About 1-[6-[4-chloro-1-[6-[4-chloro-2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-prop-2-enoyl-2,3-dihydroindol-3-yl]-2-[4-[(dimethylamino)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one

1-[6-[4-chloro-1-[6-[4-chloro-2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-prop-2-enoyl-2,3-dihydroindol-3-yl]-2-[4-[(dimethylamino)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one (PubChem CID 146411062) has the molecular formula C58H55Cl2N9O2 and a molecular weight of 981.04 g/mol. Its IUPAC name is 1-[6-[4-chloro-1-[6-[4-chloro-2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-prop-2-enoyl-2,3-dihydroindol-3-yl]-2-[4-[(dimethylamino)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[6-[4-chloro-1-[6-[4-chloro-2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-prop-2-enoyl-2,3-dihydroindol-3-yl]-2-[4-[(dimethylamino)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one
• PubChem CID: 146411062
• Molecular Formula: C58H55Cl2N9O2
• Molecular Weight: 981.04 g/mol
• Exact Mass: 979.39
• IUPAC Name: 1-[6-[4-chloro-1-[6-[4-chloro-2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-prop-2-enoyl-2,3-dihydroindol-3-yl]-2-[4-[(dimethylamino)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCc2ccc(-c3c(-c4ccc(CN(C)C)cc4)n(C4CN(C(=O)C=C)c5cc(-c6c(-c7ccc(N8CCN(C(C)C)CC8)cc7)[nH]c7nccc(Cl)c67)ccc54)c4nccc(Cl)c34)cc21
• InChI: InChI=1S/C58H55Cl2N9O2/c1-7-49(70)67-26-23-37-13-14-41(31-46(37)67)52-54-45(60)22-25-62-58(54)69(56(52)39-11-9-36(10-12-39)33-64(5)6)48-34-68(50(71)8-2)47-32-40(17-20-43(47)48)51-53-44(59)21-24-61-57(53)63-55(51)38-15-18-42(19-16-38)66-29-27-65(28-30-66)35(3)4/h7-22,24-25,31-32,35,48H,1-2,23,26-30,33-34H2,3-6H3,(H,61,63)
• InChIKey: YEYAMVSHVFWBPR-UHFFFAOYSA-N
• XLogP: 11.68
• TPSA: 96.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.04
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-chloro-1-[6-[4-chloro-2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-prop-2-enoyl-2,3-dihydroindol-3-yl]-2-[4-[(dimethylamino)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[6-[4-chloro-1-[6-[4-chloro-2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-prop-2-enoyl-2,3-dihydroindol-3-yl]-2-[4-[(dimethylamino)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one (CID 146411062) is 1-[6-[4-chloro-1-[6-[4-chloro-2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-prop-2-enoyl-2,3-dihydroindol-3-yl]-2-[4-[(dimethylamino)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[6-[4-chloro-1-[6-[4-chloro-2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-prop-2-enoyl-2,3-dihydroindol-3-yl]-2-[4-[(dimethylamino)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[6-[4-chloro-1-[6-[4-chloro-2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-prop-2-enoyl-2,3-dihydroindol-3-yl]-2-[4-[(dimethylamino)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one is C=CC(=O)N1CCc2ccc(-c3c(-c4ccc(CN(C)C)cc4)n(C4CN(C(=O)C=C)c5cc(-c6c(-c7ccc(N8CCN(C(C)C)CC8)cc7)[nH]c7nccc(Cl)c67)ccc54)c4nccc(Cl)c34)cc21.

What is the InChIKey of 1-[6-[4-chloro-1-[6-[4-chloro-2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-prop-2-enoyl-2,3-dihydroindol-3-yl]-2-[4-[(dimethylamino)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one?

The InChIKey is YEYAMVSHVFWBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H55Cl2N9O2/c1-7-49(70)67-26-23-37-13-14-41(31-46(37)67)52-54-45(60)22-25-62-58(54)69(56(52)39-11-9-36(10-12-39)33-64(5)6)48-34-68(50(71)8-2)47-32-40(17-20-43(47)48)51-53-44(59)21-24-61-57(53)63-55(51)38-15-18-42(19-16-38)66-29-27-65(28-30-66)35(3)4/h7-22,24-25,31-32,35,48H,1-2,23,26-30,33-34H2,3-6H3,(H,61,63).

What are the key properties of 1-[6-[4-chloro-1-[6-[4-chloro-2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-prop-2-enoyl-2,3-dihydroindol-3-yl]-2-[4-[(dimethylamino)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one?

1-[6-[4-chloro-1-[6-[4-chloro-2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-prop-2-enoyl-2,3-dihydroindol-3-yl]-2-[4-[(dimethylamino)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one has a molecular weight of 981.04 g/mol, XLogP of 11.68, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-chloro-1-[6-[4-chloro-2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1-prop-2-enoyl-2,3-dihydroindol-3-yl]-2-[4-[(dimethylamino)methyl]phenyl]pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydroindol-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146411062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).