2-[6-[(6-quinolin-3-ylquinazolin-4-yl)amino]indol-1-yl]buta-1,3-dien-1-one

C29H19N5O — CID 176529167

IUPAC2-[6-[(6-quinolin-3-ylquinazolin-4-yl)amino]indol-1-yl]buta-1,3-dien-1-one
SMILESC=CC(=C=O)n1ccc2ccc(Nc3ncnc4ccc(-c5cnc6ccccc6c5)cc34)cc21
InChIInChI=1S/C29H19N5O/c1-2-24(17-35)34-12-11-19-7-9-23(15-28(19)34)33-29-25-14-20(8-10-27(25)31-18-32-29)22-13-21-5-3-4-6-26(21)30-16-22/h2-16,18H,1H2,(H,31,32,33)
InChIKeyRNVIGMJXSPAYOT-UHFFFAOYSA-N
MW453.51 g/mol
LogP6.40
Rot. Bonds5

About 2-[6-[(6-quinolin-3-ylquinazolin-4-yl)amino]indol-1-yl]buta-1,3-dien-1-one

2-[6-[(6-quinolin-3-ylquinazolin-4-yl)amino]indol-1-yl]buta-1,3-dien-1-one (PubChem CID 176529167) has the molecular formula C29H19N5O and a molecular weight of 453.51 g/mol. Its IUPAC name is 2-[6-[(6-quinolin-3-ylquinazolin-4-yl)amino]indol-1-yl]buta-1,3-dien-1-one.

Molecular Properties

Compound Name2-[6-[(6-quinolin-3-ylquinazolin-4-yl)amino]indol-1-yl]buta-1,3-dien-1-one
PubChem CID176529167
Molecular FormulaC29H19N5O
Molecular Weight453.51 g/mol
Exact Mass453.16
IUPAC Name2-[6-[(6-quinolin-3-ylquinazolin-4-yl)amino]indol-1-yl]buta-1,3-dien-1-one
SMILESC=CC(=C=O)n1ccc2ccc(Nc3ncnc4ccc(-c5cnc6ccccc6c5)cc34)cc21
InChIInChI=1S/C29H19N5O/c1-2-24(17-35)34-12-11-19-7-9-23(15-28(19)34)33-29-25-14-20(8-10-27(25)31-18-32-29)22-13-21-5-3-4-6-26(21)30-16-22/h2-16,18H,1H2,(H,31,32,33)
InChIKeyRNVIGMJXSPAYOT-UHFFFAOYSA-N
XLogP6.40
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(6-quinolin-3-ylquinazolin-4-yl)amino]indol-1-yl]buta-1,3-dien-1-one?
The IUPAC name of 2-[6-[(6-quinolin-3-ylquinazolin-4-yl)amino]indol-1-yl]buta-1,3-dien-1-one (CID 176529167) is 2-[6-[(6-quinolin-3-ylquinazolin-4-yl)amino]indol-1-yl]buta-1,3-dien-1-one.
What is the SMILES notation for 2-[6-[(6-quinolin-3-ylquinazolin-4-yl)amino]indol-1-yl]buta-1,3-dien-1-one?
The canonical SMILES for 2-[6-[(6-quinolin-3-ylquinazolin-4-yl)amino]indol-1-yl]buta-1,3-dien-1-one is C=CC(=C=O)n1ccc2ccc(Nc3ncnc4ccc(-c5cnc6ccccc6c5)cc34)cc21.
What is the InChIKey of 2-[6-[(6-quinolin-3-ylquinazolin-4-yl)amino]indol-1-yl]buta-1,3-dien-1-one?
The InChIKey is RNVIGMJXSPAYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N5O/c1-2-24(17-35)34-12-11-19-7-9-23(15-28(19)34)33-29-25-14-20(8-10-27(25)31-18-32-29)22-13-21-5-3-4-6-26(21)30-16-22/h2-16,18H,1H2,(H,31,32,33).
What are the key properties of 2-[6-[(6-quinolin-3-ylquinazolin-4-yl)amino]indol-1-yl]buta-1,3-dien-1-one?
2-[6-[(6-quinolin-3-ylquinazolin-4-yl)amino]indol-1-yl]buta-1,3-dien-1-one has a molecular weight of 453.51 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(6-quinolin-3-ylquinazolin-4-yl)amino]indol-1-yl]buta-1,3-dien-1-one is sourced from PubChem (CID 176529167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).