2-[2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]-N-cyclopropyl-N-methylprop-2-enamide

C28H27N5O4 — CID 178062446

IUPAC2-[2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]-N-cyclopropyl-N-methylprop-2-enamide
SMILESC=C(NC(=O)C(=C)n1cnc2c(-c3ccc4c(c3)CCN4C(C)=O)cccc2c1=O)C(=O)N(C)C1CC1
InChIInChI=1S/C28H27N5O4/c1-16(27(36)31(4)21-9-10-21)30-26(35)17(2)33-15-29-25-22(6-5-7-23(25)28(33)37)19-8-11-24-20(14-19)12-13-32(24)18(3)34/h5-8,11,14-15,21H,1-2,9-10,12-13H2,3-4H3,(H,30,35)
InChIKeyZOKFTFDGLVXGBE-UHFFFAOYSA-N
MW497.56 g/mol
LogP2.69
Rot. Bonds6

About 2-[2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]-N-cyclopropyl-N-methylprop-2-enamide

2-[2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]-N-cyclopropyl-N-methylprop-2-enamide (PubChem CID 178062446) has the molecular formula C28H27N5O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is 2-[2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]-N-cyclopropyl-N-methylprop-2-enamide.

Molecular Properties

Compound Name2-[2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]-N-cyclopropyl-N-methylprop-2-enamide
PubChem CID178062446
Molecular FormulaC28H27N5O4
Molecular Weight497.56 g/mol
Exact Mass497.21
IUPAC Name2-[2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]-N-cyclopropyl-N-methylprop-2-enamide
SMILESC=C(NC(=O)C(=C)n1cnc2c(-c3ccc4c(c3)CCN4C(C)=O)cccc2c1=O)C(=O)N(C)C1CC1
InChIInChI=1S/C28H27N5O4/c1-16(27(36)31(4)21-9-10-21)30-26(35)17(2)33-15-29-25-22(6-5-7-23(25)28(33)37)19-8-11-24-20(14-19)12-13-32(24)18(3)34/h5-8,11,14-15,21H,1-2,9-10,12-13H2,3-4H3,(H,30,35)
InChIKeyZOKFTFDGLVXGBE-UHFFFAOYSA-N
XLogP2.69
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]-N-(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)prop-2-enamide
CID 178062398
2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]prop-2-enamide
CID 176709090
2-[2-[8-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]-N-ethyl-N-propylprop-2-enamide
CID 178062499
N-(cyclopropylmethyl)-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide
CID 178062445
N-(cyclopropylmethyl)-N-methyl-2-[2-[8-(2-methylindazol-5-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide
CID 178062369
N-tert-butyl-N-methyl-2-[2-[8-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]prop-2-enamide
CID 176709040
N-[3-(azetidin-1-yl)-3-oxoprop-1-en-2-yl]-2-[8-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-4-oxoquinazolin-3-yl]prop-2-enamide
CID 178062388
N-tert-butyl-N-methyl-2-[2-[4-oxo-8-(3-oxo-4H-1,4-benzoxazin-7-yl)quinazolin-3-yl]prop-2-enoylamino]prop-2-enamide
CID 178062438
N-cyclopropyl-N-methyl-2-[2-[7-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enamide
CID 176709410
1-[5-(N-methylanilino)-2,3-dihydroindol-1-yl]ethanone
CID 110454978
1-[5-(cyclopentylamino)-2,3-dihydroindol-1-yl]ethanone
CID 43684604
4-(1-acetyl-2,3-dihydroindol-5-yl)-N-cycloheptylbenzamide
CID 53043799

Frequently Asked Questions

What is the IUPAC name of 2-[2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]-N-cyclopropyl-N-methylprop-2-enamide?
The IUPAC name of 2-[2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]-N-cyclopropyl-N-methylprop-2-enamide (CID 178062446) is 2-[2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]-N-cyclopropyl-N-methylprop-2-enamide.
What is the SMILES notation for 2-[2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]-N-cyclopropyl-N-methylprop-2-enamide?
The canonical SMILES for 2-[2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]-N-cyclopropyl-N-methylprop-2-enamide is C=C(NC(=O)C(=C)n1cnc2c(-c3ccc4c(c3)CCN4C(C)=O)cccc2c1=O)C(=O)N(C)C1CC1.
What is the InChIKey of 2-[2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]-N-cyclopropyl-N-methylprop-2-enamide?
The InChIKey is ZOKFTFDGLVXGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4/c1-16(27(36)31(4)21-9-10-21)30-26(35)17(2)33-15-29-25-22(6-5-7-23(25)28(33)37)19-8-11-24-20(14-19)12-13-32(24)18(3)34/h5-8,11,14-15,21H,1-2,9-10,12-13H2,3-4H3,(H,30,35).
What are the key properties of 2-[2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]-N-cyclopropyl-N-methylprop-2-enamide?
2-[2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]-N-cyclopropyl-N-methylprop-2-enamide has a molecular weight of 497.56 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]prop-2-enoylamino]-N-cyclopropyl-N-methylprop-2-enamide is sourced from PubChem (CID 178062446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).