N-[4-(6-chloro-2,3-dihydroindol-1-yl)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide

C26H28ClN5O3 — CID 22122550

IUPACN-[4-(6-chloro-2,3-dihydroindol-1-yl)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(N3CCc4ccc(Cl)cc43)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C26H28ClN5O3/c1-2-25(33)30-22-15-20-21(16-24(22)35-11-3-7-31-9-12-34-13-10-31)28-17-29-26(20)32-8-6-18-4-5-19(27)14-23(18)32/h2,4-5,14-17H,1,3,6-13H2,(H,30,33)
InChIKeyOTRIODYKXBBVOE-UHFFFAOYSA-N
MW494.00 g/mol
LogP4.20
Rot. Bonds8

About N-[4-(6-chloro-2,3-dihydroindol-1-yl)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide

N-[4-(6-chloro-2,3-dihydroindol-1-yl)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide (PubChem CID 22122550) has the molecular formula C26H28ClN5O3 and a molecular weight of 494.00 g/mol. Its IUPAC name is N-[4-(6-chloro-2,3-dihydroindol-1-yl)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(6-chloro-2,3-dihydroindol-1-yl)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
PubChem CID22122550
Molecular FormulaC26H28ClN5O3
Molecular Weight494.00 g/mol
Exact Mass493.19
IUPAC NameN-[4-(6-chloro-2,3-dihydroindol-1-yl)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(N3CCc4ccc(Cl)cc43)ncnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C26H28ClN5O3/c1-2-25(33)30-22-15-20-21(16-24(22)35-11-3-7-31-9-12-34-13-10-31)28-17-29-26(20)32-8-6-18-4-5-19(27)14-23(18)32/h2,4-5,14-17H,1,3,6-13H2,(H,30,33)
InChIKeyOTRIODYKXBBVOE-UHFFFAOYSA-N
XLogP4.20
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(6-chloro-2,3-dihydroindol-1-yl)-7-[4-(dimethylamino)butoxy]quinazolin-6-yl]prop-2-enamide
CID 22122558
(E)-N-[4-(6-chloro-2,3-dihydroindol-1-yl)quinazolin-6-yl]-4-(3-morpholin-4-ylpropylsulfanyl)but-2-enamide
CID 15487008
N-[4-[(3-bromophenyl)methyl]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 44564395
N-[4-[2-fluoro-5-(5-methyl-2-pyridinyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 170136595
N-[4-[3-(4-fluorophenyl)anilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 169037621
N-[4-(3-methoxy-4-phenylmethoxyanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 18535837
(E)-3-[bis(trideuteriomethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 71555230
2-[4-(6-chloro-2,3-dihydroindol-1-yl)-6-methoxyquinazolin-7-yl]oxyacetic acid
CID 18932750
N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide
CID 57329910
N-[4-[3-(2,4-difluorophenyl)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide
CID 169037720
4-(6-chloro-2,3-dihydroindol-1-yl)-6,7-dimethylquinazoline
CID 18932855
N-(5-chloro-2-fluorophenyl)-N-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]prop-2-enamide
CID 155545153

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-chloro-2,3-dihydroindol-1-yl)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(6-chloro-2,3-dihydroindol-1-yl)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide (CID 22122550) is N-[4-(6-chloro-2,3-dihydroindol-1-yl)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(6-chloro-2,3-dihydroindol-1-yl)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(6-chloro-2,3-dihydroindol-1-yl)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(N3CCc4ccc(Cl)cc43)ncnc2cc1OCCCN1CCOCC1.
What is the InChIKey of N-[4-(6-chloro-2,3-dihydroindol-1-yl)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide?
The InChIKey is OTRIODYKXBBVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O3/c1-2-25(33)30-22-15-20-21(16-24(22)35-11-3-7-31-9-12-34-13-10-31)28-17-29-26(20)32-8-6-18-4-5-19(27)14-23(18)32/h2,4-5,14-17H,1,3,6-13H2,(H,30,33).
What are the key properties of N-[4-(6-chloro-2,3-dihydroindol-1-yl)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide?
N-[4-(6-chloro-2,3-dihydroindol-1-yl)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide has a molecular weight of 494.00 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-chloro-2,3-dihydroindol-1-yl)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 22122550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).