10-[(2R)-3-[3-[(Z)-[1-(2,6-dichlorophenyl)-2-oxoindol-3-ylidene]methyl]indol-1-yl]-2-hydroxypropyl]acridin-9-one

C39H27Cl2N3O3 — CID 155814828

About 10-[(2R)-3-[3-[(Z)-[1-(2,6-dichlorophenyl)-2-oxoindol-3-ylidene]methyl]indol-1-yl]-2-hydroxypropyl]acridin-9-one

10-[(2R)-3-[3-[(Z)-[1-(2,6-dichlorophenyl)-2-oxoindol-3-ylidene]methyl]indol-1-yl]-2-hydroxypropyl]acridin-9-one (PubChem CID 155814828) has the molecular formula C39H27Cl2N3O3 and a molecular weight of 656.57 g/mol. Its IUPAC name is 10-[(2R)-3-[3-[(Z)-[1-(2,6-dichlorophenyl)-2-oxoindol-3-ylidene]methyl]indol-1-yl]-2-hydroxypropyl]acridin-9-one.

Molecular Properties

• Compound Name: 10-[(2R)-3-[3-[(Z)-[1-(2,6-dichlorophenyl)-2-oxoindol-3-ylidene]methyl]indol-1-yl]-2-hydroxypropyl]acridin-9-one
• PubChem CID: 155814828
• Molecular Formula: C39H27Cl2N3O3
• Molecular Weight: 656.57 g/mol
• Exact Mass: 655.14
• IUPAC Name: 10-[(2R)-3-[3-[(Z)-[1-(2,6-dichlorophenyl)-2-oxoindol-3-ylidene]methyl]indol-1-yl]-2-hydroxypropyl]acridin-9-one
• SMILES: O=C1/C(=C\c2cn(C[C@@H](O)Cn3c4ccccc4c(=O)c4ccccc43)c3ccccc23)c2ccccc2N1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C39H27Cl2N3O3/c40-31-14-9-15-32(41)37(31)44-36-19-8-2-11-27(36)30(39(44)47)20-24-21-42(33-16-5-1-10-26(24)33)22-25(45)23-43-34-17-6-3-12-28(34)38(46)29-13-4-7-18-35(29)43/h1-21,25,45H,22-23H2/b30-20-/t25-/m1/s1
• InChIKey: QPCNEYYEITXFPY-QAVZPZIDSA-N
• XLogP: 8.70
• TPSA: 67.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.57
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[(2R)-3-[3-[(Z)-[1-(2,6-dichlorophenyl)-2-oxoindol-3-ylidene]methyl]indol-1-yl]-2-hydroxypropyl]acridin-9-one?

The IUPAC name of 10-[(2R)-3-[3-[(Z)-[1-(2,6-dichlorophenyl)-2-oxoindol-3-ylidene]methyl]indol-1-yl]-2-hydroxypropyl]acridin-9-one (CID 155814828) is 10-[(2R)-3-[3-[(Z)-[1-(2,6-dichlorophenyl)-2-oxoindol-3-ylidene]methyl]indol-1-yl]-2-hydroxypropyl]acridin-9-one.

What is the SMILES notation for 10-[(2R)-3-[3-[(Z)-[1-(2,6-dichlorophenyl)-2-oxoindol-3-ylidene]methyl]indol-1-yl]-2-hydroxypropyl]acridin-9-one?

The canonical SMILES for 10-[(2R)-3-[3-[(Z)-[1-(2,6-dichlorophenyl)-2-oxoindol-3-ylidene]methyl]indol-1-yl]-2-hydroxypropyl]acridin-9-one is O=C1/C(=C\c2cn(C[C@@H](O)Cn3c4ccccc4c(=O)c4ccccc43)c3ccccc23)c2ccccc2N1c1c(Cl)cccc1Cl.

What is the InChIKey of 10-[(2R)-3-[3-[(Z)-[1-(2,6-dichlorophenyl)-2-oxoindol-3-ylidene]methyl]indol-1-yl]-2-hydroxypropyl]acridin-9-one?

The InChIKey is QPCNEYYEITXFPY-QAVZPZIDSA-N. The full InChI is InChI=1S/C39H27Cl2N3O3/c40-31-14-9-15-32(41)37(31)44-36-19-8-2-11-27(36)30(39(44)47)20-24-21-42(33-16-5-1-10-26(24)33)22-25(45)23-43-34-17-6-3-12-28(34)38(46)29-13-4-7-18-35(29)43/h1-21,25,45H,22-23H2/b30-20-/t25-/m1/s1.

What are the key properties of 10-[(2R)-3-[3-[(Z)-[1-(2,6-dichlorophenyl)-2-oxoindol-3-ylidene]methyl]indol-1-yl]-2-hydroxypropyl]acridin-9-one?

10-[(2R)-3-[3-[(Z)-[1-(2,6-dichlorophenyl)-2-oxoindol-3-ylidene]methyl]indol-1-yl]-2-hydroxypropyl]acridin-9-one has a molecular weight of 656.57 g/mol, XLogP of 8.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(2R)-3-[3-[(Z)-[1-(2,6-dichlorophenyl)-2-oxoindol-3-ylidene]methyl]indol-1-yl]-2-hydroxypropyl]acridin-9-one is sourced from PubChem (CID 155814828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).