methyl 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate

C21H19N3O4S — CID 78245643

IUPACmethyl 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate
SMILESCOC(=O)C1=CC2=NC(=S)N(CCc3c[nH]c4ccc(OC)cc34)C(=O)C2C=C1
InChIInChI=1S/C21H19N3O4S/c1-27-14-4-6-17-16(10-14)13(11-22-17)7-8-24-19(25)15-5-3-12(20(26)28-2)9-18(15)23-21(24)29/h3-6,9-11,15,22H,7-8H2,1-2H3
InChIKeyFCKTUDFJEMLYJS-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.57
Rot. Bonds5

About methyl 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate

methyl 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate (PubChem CID 78245643) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is methyl 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate
PubChem CID78245643
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Namemethyl 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate
SMILESCOC(=O)C1=CC2=NC(=S)N(CCc3c[nH]c4ccc(OC)cc34)C(=O)C2C=C1
InChIInChI=1S/C21H19N3O4S/c1-27-14-4-6-17-16(10-14)13(11-22-17)7-8-24-19(25)15-5-3-12(20(26)28-2)9-18(15)23-21(24)29/h3-6,9-11,15,22H,7-8H2,1-2H3
InChIKeyFCKTUDFJEMLYJS-UHFFFAOYSA-N
XLogP2.57
TPSA83.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(5-methoxy-1H-indol-3-yl)ethyl]piperidine-2,6-dione
CID 23283702
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CID 51808572
1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrrole-2,5-diol
CID 123758816
3-[2-(2,4-dimethylazetidin-1-yl)ethyl]-5-methoxy-1H-indole
CID 170277434
N-heptyl-3-[(4R)-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanamide
CID 98399429
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-methylacetamide
CID 22367215
N-hydroxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 22144617
2-(5-methoxy-1H-indol-3-yl)-N-propan-2-ylacetamide
CID 110847876
[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl] acetate
CID 51852107
(2S)-3-acetyl-4-hydroxy-1-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 40713736
N-(2-hydroxypropyl)-2-(5-methoxy-1H-indol-3-yl)acetamide
CID 78872247
potassium;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;hydroxide
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate?
The IUPAC name of methyl 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate (CID 78245643) is methyl 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate?
The canonical SMILES for methyl 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate is COC(=O)C1=CC2=NC(=S)N(CCc3c[nH]c4ccc(OC)cc34)C(=O)C2C=C1.
What is the InChIKey of methyl 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate?
The InChIKey is FCKTUDFJEMLYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-27-14-4-6-17-16(10-14)13(11-22-17)7-8-24-19(25)15-5-3-12(20(26)28-2)9-18(15)23-21(24)29/h3-6,9-11,15,22H,7-8H2,1-2H3.
What are the key properties of methyl 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate?
methyl 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate has a molecular weight of 409.47 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate is sourced from PubChem (CID 78245643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).