1-[6-[(6-quinolin-3-ylquinazolin-4-yl)amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one

C28H21N5O — CID 162645464

IUPAC1-[6-[(6-quinolin-3-ylquinazolin-4-yl)amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(Nc3ncnc4ccc(-c5cnc6ccccc6c5)cc34)cc21
InChIInChI=1S/C28H21N5O/c1-2-27(34)33-12-11-18-7-9-22(15-26(18)33)32-28-23-14-19(8-10-25(23)30-17-31-28)21-13-20-5-3-4-6-24(20)29-16-21/h2-10,13-17H,1,11-12H2,(H,30,31,32)
InChIKeyPDZUKHZERVLKNO-UHFFFAOYSA-N
MW443.51 g/mol
LogP5.66
Rot. Bonds4

About 1-[6-[(6-quinolin-3-ylquinazolin-4-yl)amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one

1-[6-[(6-quinolin-3-ylquinazolin-4-yl)amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one (PubChem CID 162645464) has the molecular formula C28H21N5O and a molecular weight of 443.51 g/mol. Its IUPAC name is 1-[6-[(6-quinolin-3-ylquinazolin-4-yl)amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[6-[(6-quinolin-3-ylquinazolin-4-yl)amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one
PubChem CID162645464
Molecular FormulaC28H21N5O
Molecular Weight443.51 g/mol
Exact Mass443.17
IUPAC Name1-[6-[(6-quinolin-3-ylquinazolin-4-yl)amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(Nc3ncnc4ccc(-c5cnc6ccccc6c5)cc34)cc21
InChIInChI=1S/C28H21N5O/c1-2-27(34)33-12-11-18-7-9-22(15-26(18)33)32-28-23-14-19(8-10-25(23)30-17-31-28)21-13-20-5-3-4-6-24(20)29-16-21/h2-10,13-17H,1,11-12H2,(H,30,31,32)
InChIKeyPDZUKHZERVLKNO-UHFFFAOYSA-N
XLogP5.66
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.51
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(6-quinolin-3-ylquinazolin-4-yl)amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[6-[(6-quinolin-3-ylquinazolin-4-yl)amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one (CID 162645464) is 1-[6-[(6-quinolin-3-ylquinazolin-4-yl)amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[6-[(6-quinolin-3-ylquinazolin-4-yl)amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[6-[(6-quinolin-3-ylquinazolin-4-yl)amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one is C=CC(=O)N1CCc2ccc(Nc3ncnc4ccc(-c5cnc6ccccc6c5)cc34)cc21.
What is the InChIKey of 1-[6-[(6-quinolin-3-ylquinazolin-4-yl)amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one?
The InChIKey is PDZUKHZERVLKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O/c1-2-27(34)33-12-11-18-7-9-22(15-26(18)33)32-28-23-14-19(8-10-25(23)30-17-31-28)21-13-20-5-3-4-6-24(20)29-16-21/h2-10,13-17H,1,11-12H2,(H,30,31,32).
What are the key properties of 1-[6-[(6-quinolin-3-ylquinazolin-4-yl)amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one?
1-[6-[(6-quinolin-3-ylquinazolin-4-yl)amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one has a molecular weight of 443.51 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(6-quinolin-3-ylquinazolin-4-yl)amino]-2,3-dihydroindol-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162645464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).