N-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]-2-nitrobenzenesulfonamide

C24H19N5O5S — CID 176910377

IUPACN-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]-2-nitrobenzenesulfonamide
SMILESO=c1c2cc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])ccc2ncn1CCc1c[nH]c2ccccc12
InChIInChI=1S/C24H19N5O5S/c30-24-19-13-17(27-35(33,34)23-8-4-3-7-22(23)29(31)32)9-10-21(19)26-15-28(24)12-11-16-14-25-20-6-2-1-5-18(16)20/h1-10,13-15,25,27H,11-12H2
InChIKeyUGFZLDDCWCGGIX-UHFFFAOYSA-N
MW489.51 g/mol
LogP3.83
Rot. Bonds7

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

N-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]-2-nitrobenzenesulfonamide (PubChem CID 176910377) has the molecular formula C24H19N5O5S and a molecular weight of 489.51 g/mol. Its IUPAC name is N-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]-2-nitrobenzenesulfonamide
PubChem CID176910377
Molecular FormulaC24H19N5O5S
Molecular Weight489.51 g/mol
Exact Mass489.11
IUPAC NameN-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]-2-nitrobenzenesulfonamide
SMILESO=c1c2cc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])ccc2ncn1CCc1c[nH]c2ccccc12
InChIInChI=1S/C24H19N5O5S/c30-24-19-13-17(27-35(33,34)23-8-4-3-7-22(23)29(31)32)9-10-21(19)26-15-28(24)12-11-16-14-25-20-6-2-1-5-18(16)20/h1-10,13-15,25,27H,11-12H2
InChIKeyUGFZLDDCWCGGIX-UHFFFAOYSA-N
XLogP3.83
TPSA139.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.51
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]oxane-4-carboxamide
CID 176910364
N-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]pyridine-3-carboxamide
CID 176910347
3-[2-(1H-indol-3-yl)ethyl]-6-quinolin-7-ylquinazolin-4-one
CID 176910366
methyl 4-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]benzoate
CID 176910375
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
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
6-(3,6-dihydro-2H-pyran-4-yl)-3-[2-(1H-indol-3-yl)ethyl]quinazolin-4-one
CID 176910383
N-[3-(2-aminoethyl)-1H-indol-5-yl]naphthalene-1-sulfonamide
CID 24989478
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-nitrobenzenesulfonamide
CID 3603975
N-(2-methyl-1,3-benzothiazol-6-yl)-2-nitrobenzenesulfonamide
CID 8603504
N-(4-iodophenyl)-2-nitrobenzenesulfonamide
CID 1380183

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]-2-nitrobenzenesulfonamide (CID 176910377) is N-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]-2-nitrobenzenesulfonamide is O=c1c2cc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])ccc2ncn1CCc1c[nH]c2ccccc12.
What is the InChIKey of N-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]-2-nitrobenzenesulfonamide?
The InChIKey is UGFZLDDCWCGGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O5S/c30-24-19-13-17(27-35(33,34)23-8-4-3-7-22(23)29(31)32)9-10-21(19)26-15-28(24)12-11-16-14-25-20-6-2-1-5-18(16)20/h1-10,13-15,25,27H,11-12H2.
What are the key properties of N-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]-2-nitrobenzenesulfonamide?
N-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]-2-nitrobenzenesulfonamide has a molecular weight of 489.51 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1H-indol-3-yl)ethyl]-4-oxoquinazolin-6-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 176910377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).