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

C19H15BrClN5O — CID 153253814

IUPACN-[4-[(3-bromo-1H-indol-5-yl)amino]quinazolin-6-yl]-3-chloropropanamide
SMILESO=C(CCCl)Nc1ccc2ncnc(Nc3ccc4[nH]cc(Br)c4c3)c2c1
InChIInChI=1S/C19H15BrClN5O/c20-15-9-22-16-3-2-12(7-13(15)16)26-19-14-8-11(25-18(27)5-6-21)1-4-17(14)23-10-24-19/h1-4,7-10,22H,5-6H2,(H,25,27)(H,23,24,26)
InChIKeyWTWFBKFNVCFROY-UHFFFAOYSA-N
MW444.72 g/mol
LogP5.18
Rot. Bonds5

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

N-[4-[(3-bromo-1H-indol-5-yl)amino]quinazolin-6-yl]-3-chloropropanamide (PubChem CID 153253814) has the molecular formula C19H15BrClN5O and a molecular weight of 444.72 g/mol. Its IUPAC name is N-[4-[(3-bromo-1H-indol-5-yl)amino]quinazolin-6-yl]-3-chloropropanamide.

Molecular Properties

Compound NameN-[4-[(3-bromo-1H-indol-5-yl)amino]quinazolin-6-yl]-3-chloropropanamide
PubChem CID153253814
Molecular FormulaC19H15BrClN5O
Molecular Weight444.72 g/mol
Exact Mass443.01
IUPAC NameN-[4-[(3-bromo-1H-indol-5-yl)amino]quinazolin-6-yl]-3-chloropropanamide
SMILESO=C(CCCl)Nc1ccc2ncnc(Nc3ccc4[nH]cc(Br)c4c3)c2c1
InChIInChI=1S/C19H15BrClN5O/c20-15-9-22-16-3-2-12(7-13(15)16)26-19-14-8-11(25-18(27)5-6-21)1-4-17(14)23-10-24-19/h1-4,7-10,22H,5-6H2,(H,25,27)(H,23,24,26)
InChIKeyWTWFBKFNVCFROY-UHFFFAOYSA-N
XLogP5.18
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.72
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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]-3-chloropropanamide?
The IUPAC name of N-[4-[(3-bromo-1H-indol-5-yl)amino]quinazolin-6-yl]-3-chloropropanamide (CID 153253814) is N-[4-[(3-bromo-1H-indol-5-yl)amino]quinazolin-6-yl]-3-chloropropanamide.
What is the SMILES notation for N-[4-[(3-bromo-1H-indol-5-yl)amino]quinazolin-6-yl]-3-chloropropanamide?
The canonical SMILES for N-[4-[(3-bromo-1H-indol-5-yl)amino]quinazolin-6-yl]-3-chloropropanamide is O=C(CCCl)Nc1ccc2ncnc(Nc3ccc4[nH]cc(Br)c4c3)c2c1.
What is the InChIKey of N-[4-[(3-bromo-1H-indol-5-yl)amino]quinazolin-6-yl]-3-chloropropanamide?
The InChIKey is WTWFBKFNVCFROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClN5O/c20-15-9-22-16-3-2-12(7-13(15)16)26-19-14-8-11(25-18(27)5-6-21)1-4-17(14)23-10-24-19/h1-4,7-10,22H,5-6H2,(H,25,27)(H,23,24,26).
What are the key properties of N-[4-[(3-bromo-1H-indol-5-yl)amino]quinazolin-6-yl]-3-chloropropanamide?
N-[4-[(3-bromo-1H-indol-5-yl)amino]quinazolin-6-yl]-3-chloropropanamide has a molecular weight of 444.72 g/mol, XLogP of 5.18, 5 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]-3-chloropropanamide is sourced from PubChem (CID 153253814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).