2-[(1-benzyl-2-oxoindol-3-ylidene)methyl]-3-(3-hydroxypropyl)-6-iodoquinazolin-4-one

C27H22IN3O3 — CID 4250183

IUPAC2-[(1-benzyl-2-oxoindol-3-ylidene)methyl]-3-(3-hydroxypropyl)-6-iodoquinazolin-4-one
SMILESO=C1C(=Cc2nc3ccc(I)cc3c(=O)n2CCCO)c2ccccc2N1Cc1ccccc1
InChIInChI=1S/C27H22IN3O3/c28-19-11-12-23-22(15-19)27(34)30(13-6-14-32)25(29-23)16-21-20-9-4-5-10-24(20)31(26(21)33)17-18-7-2-1-3-8-18/h1-5,7-12,15-16,32H,6,13-14,17H2
InChIKeyDNACIHJJLFMVFC-UHFFFAOYSA-N
MW563.40 g/mol
LogP4.47
Rot. Bonds6

About 2-[(1-benzyl-2-oxoindol-3-ylidene)methyl]-3-(3-hydroxypropyl)-6-iodoquinazolin-4-one

2-[(1-benzyl-2-oxoindol-3-ylidene)methyl]-3-(3-hydroxypropyl)-6-iodoquinazolin-4-one (PubChem CID 4250183) has the molecular formula C27H22IN3O3 and a molecular weight of 563.40 g/mol. Its IUPAC name is 2-[(1-benzyl-2-oxoindol-3-ylidene)methyl]-3-(3-hydroxypropyl)-6-iodoquinazolin-4-one.

Molecular Properties

Compound Name2-[(1-benzyl-2-oxoindol-3-ylidene)methyl]-3-(3-hydroxypropyl)-6-iodoquinazolin-4-one
PubChem CID4250183
Molecular FormulaC27H22IN3O3
Molecular Weight563.40 g/mol
Exact Mass563.07
IUPAC Name2-[(1-benzyl-2-oxoindol-3-ylidene)methyl]-3-(3-hydroxypropyl)-6-iodoquinazolin-4-one
SMILESO=C1C(=Cc2nc3ccc(I)cc3c(=O)n2CCCO)c2ccccc2N1Cc1ccccc1
InChIInChI=1S/C27H22IN3O3/c28-19-11-12-23-22(15-19)27(34)30(13-6-14-32)25(29-23)16-21-20-9-4-5-10-24(20)31(26(21)33)17-18-7-2-1-3-8-18/h1-5,7-12,15-16,32H,6,13-14,17H2
InChIKeyDNACIHJJLFMVFC-UHFFFAOYSA-N
XLogP4.47
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.40
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-2-oxoindol-3-ylidene)methyl]-3-(3-hydroxypropyl)-6-iodoquinazolin-4-one?
The IUPAC name of 2-[(1-benzyl-2-oxoindol-3-ylidene)methyl]-3-(3-hydroxypropyl)-6-iodoquinazolin-4-one (CID 4250183) is 2-[(1-benzyl-2-oxoindol-3-ylidene)methyl]-3-(3-hydroxypropyl)-6-iodoquinazolin-4-one.
What is the SMILES notation for 2-[(1-benzyl-2-oxoindol-3-ylidene)methyl]-3-(3-hydroxypropyl)-6-iodoquinazolin-4-one?
The canonical SMILES for 2-[(1-benzyl-2-oxoindol-3-ylidene)methyl]-3-(3-hydroxypropyl)-6-iodoquinazolin-4-one is O=C1C(=Cc2nc3ccc(I)cc3c(=O)n2CCCO)c2ccccc2N1Cc1ccccc1.
What is the InChIKey of 2-[(1-benzyl-2-oxoindol-3-ylidene)methyl]-3-(3-hydroxypropyl)-6-iodoquinazolin-4-one?
The InChIKey is DNACIHJJLFMVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22IN3O3/c28-19-11-12-23-22(15-19)27(34)30(13-6-14-32)25(29-23)16-21-20-9-4-5-10-24(20)31(26(21)33)17-18-7-2-1-3-8-18/h1-5,7-12,15-16,32H,6,13-14,17H2.
What are the key properties of 2-[(1-benzyl-2-oxoindol-3-ylidene)methyl]-3-(3-hydroxypropyl)-6-iodoquinazolin-4-one?
2-[(1-benzyl-2-oxoindol-3-ylidene)methyl]-3-(3-hydroxypropyl)-6-iodoquinazolin-4-one has a molecular weight of 563.40 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-2-oxoindol-3-ylidene)methyl]-3-(3-hydroxypropyl)-6-iodoquinazolin-4-one is sourced from PubChem (CID 4250183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).