N-[4-[(3-bromo-1H-indol-5-yl)amino]quinazolin-6-yl]prop-2-enamide

C19H14BrN5O — CID 163408815

IUPACN-[4-[(3-bromo-1H-indol-5-yl)amino]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncnc(Nc3ccc4[nH]cc(Br)c4c3)c2c1
InChIInChI=1S/C19H14BrN5O/c1-2-18(26)24-11-3-6-17-14(8-11)19(23-10-22-17)25-12-4-5-16-13(7-12)15(20)9-21-16/h2-10,21H,1H2,(H,24,26)(H,22,23,25)
InChIKeyATUXFPJRTSKHFB-UHFFFAOYSA-N
MW408.26 g/mol
LogP4.74
Rot. Bonds4

About N-[4-[(3-bromo-1H-indol-5-yl)amino]quinazolin-6-yl]prop-2-enamide

N-[4-[(3-bromo-1H-indol-5-yl)amino]quinazolin-6-yl]prop-2-enamide (PubChem CID 163408815) has the molecular formula C19H14BrN5O and a molecular weight of 408.26 g/mol. Its IUPAC name is N-[4-[(3-bromo-1H-indol-5-yl)amino]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3-bromo-1H-indol-5-yl)amino]quinazolin-6-yl]prop-2-enamide
PubChem CID163408815
Molecular FormulaC19H14BrN5O
Molecular Weight408.26 g/mol
Exact Mass407.04
IUPAC NameN-[4-[(3-bromo-1H-indol-5-yl)amino]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncnc(Nc3ccc4[nH]cc(Br)c4c3)c2c1
InChIInChI=1S/C19H14BrN5O/c1-2-18(26)24-11-3-6-17-14(8-11)19(23-10-22-17)25-12-4-5-16-13(7-12)15(20)9-21-16/h2-10,21H,1H2,(H,24,26)(H,22,23,25)
InChIKeyATUXFPJRTSKHFB-UHFFFAOYSA-N
XLogP4.74
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-[4-[(3-bromo-1H-indol-5-yl)amino]quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-[(3-bromo-1H-indol-5-yl)amino]quinazolin-6-yl]prop-2-enamide (CID 163408815) is N-[4-[(3-bromo-1H-indol-5-yl)amino]quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3-bromo-1H-indol-5-yl)amino]quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-[(3-bromo-1H-indol-5-yl)amino]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1ccc2ncnc(Nc3ccc4[nH]cc(Br)c4c3)c2c1.
What is the InChIKey of N-[4-[(3-bromo-1H-indol-5-yl)amino]quinazolin-6-yl]prop-2-enamide?
The InChIKey is ATUXFPJRTSKHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN5O/c1-2-18(26)24-11-3-6-17-14(8-11)19(23-10-22-17)25-12-4-5-16-13(7-12)15(20)9-21-16/h2-10,21H,1H2,(H,24,26)(H,22,23,25).
What are the key properties of N-[4-[(3-bromo-1H-indol-5-yl)amino]quinazolin-6-yl]prop-2-enamide?
N-[4-[(3-bromo-1H-indol-5-yl)amino]quinazolin-6-yl]prop-2-enamide has a molecular weight of 408.26 g/mol, XLogP of 4.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-bromo-1H-indol-5-yl)amino]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 163408815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).