methyl 4-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]benzoate

C26H21N3O3 — CID 176910375

IUPACmethyl 4-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3ncn(CCc4c[nH]c5ccccc45)c(=O)c3c2)cc1
InChIInChI=1S/C26H21N3O3/c1-32-26(31)18-8-6-17(7-9-18)19-10-11-24-22(14-19)25(30)29(16-28-24)13-12-20-15-27-23-5-3-2-4-21(20)23/h2-11,14-16,27H,12-13H2,1H3
InChIKeyHJDZJNMVSJUEDA-UHFFFAOYSA-N
MW423.47 g/mol
LogP4.57
Rot. Bonds5

About methyl 4-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]benzoate

methyl 4-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]benzoate (PubChem CID 176910375) has the molecular formula C26H21N3O3 and a molecular weight of 423.47 g/mol. Its IUPAC name is methyl 4-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]benzoate
PubChem CID176910375
Molecular FormulaC26H21N3O3
Molecular Weight423.47 g/mol
Exact Mass423.16
IUPAC Namemethyl 4-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3ncn(CCc4c[nH]c5ccccc45)c(=O)c3c2)cc1
InChIInChI=1S/C26H21N3O3/c1-32-26(31)18-8-6-17(7-9-18)19-10-11-24-22(14-19)25(30)29(16-28-24)13-12-20-15-27-23-5-3-2-4-21(20)23/h2-11,14-16,27H,12-13H2,1H3
InChIKeyHJDZJNMVSJUEDA-UHFFFAOYSA-N
XLogP4.57
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]benzoate with MolForge

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Related Compounds

methyl 2-[4-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]phenyl]acetate
CID 176910363
3-[2-(1H-indol-3-yl)ethyl]-6-[4-(trifluoromethoxy)phenyl]quinazolin-4-one
CID 176910401
3-[2-(1H-indol-3-yl)ethyl]-6-quinolin-7-ylquinazolin-4-one
CID 176910366
6-(3,6-dihydro-2H-pyran-4-yl)-3-[2-(1H-indol-3-yl)ethyl]quinazolin-4-one
CID 176910383
N-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]pyridine-3-carboxamide
CID 176910347
N-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]oxane-4-carboxamide
CID 176910364
methyl 4-[2-[2-(4-oxoquinazolin-3-yl)ethoxy]ethoxy]benzoate
CID 2216531
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]thiourea
CID 176910405
N-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]-2-nitrobenzenesulfonamide
CID 176910377
methyl 4-[3-acetyl-4-amino-1-[2-(1H-indol-3-yl)ethyl]-5-oxo-2H-pyrrol-2-yl]benzoate
CID 90036123
methyl 4-[1-[2-(1H-indol-3-yl)ethyl]-3-(3-methylbenzoyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 123998211
dimethyl 5-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride
CID 17333476

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]benzoate?
The IUPAC name of methyl 4-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]benzoate (CID 176910375) is methyl 4-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]benzoate?
The canonical SMILES for methyl 4-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]benzoate is COC(=O)c1ccc(-c2ccc3ncn(CCc4c[nH]c5ccccc45)c(=O)c3c2)cc1.
What is the InChIKey of methyl 4-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]benzoate?
The InChIKey is HJDZJNMVSJUEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3/c1-32-26(31)18-8-6-17(7-9-18)19-10-11-24-22(14-19)25(30)29(16-28-24)13-12-20-15-27-23-5-3-2-4-21(20)23/h2-11,14-16,27H,12-13H2,1H3.
What are the key properties of methyl 4-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]benzoate?
methyl 4-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]benzoate has a molecular weight of 423.47 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]benzoate is sourced from PubChem (CID 176910375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).