N-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinazolin-2-yl]phenyl]methanesulfonamide

C26H25N5O3S — CID 3234224

IUPACN-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinazolin-2-yl]phenyl]methanesulfonamide
SMILESCOc1ccc2[nH]cc(CCNc3nc(-c4cccc(NS(C)(=O)=O)c4)nc4ccccc34)c2c1
InChIInChI=1S/C26H25N5O3S/c1-34-20-10-11-23-22(15-20)18(16-28-23)12-13-27-26-21-8-3-4-9-24(21)29-25(30-26)17-6-5-7-19(14-17)31-35(2,32)33/h3-11,14-16,28,31H,12-13H2,1-2H3,(H,27,29,30)
InChIKeyXIIOZBGFXMOHDU-UHFFFAOYSA-N
MW487.59 g/mol
LogP4.81
Rot. Bonds8

About N-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinazolin-2-yl]phenyl]methanesulfonamide

N-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinazolin-2-yl]phenyl]methanesulfonamide (PubChem CID 3234224) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is N-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinazolin-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinazolin-2-yl]phenyl]methanesulfonamide
PubChem CID3234224
Molecular FormulaC26H25N5O3S
Molecular Weight487.59 g/mol
Exact Mass487.17
IUPAC NameN-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinazolin-2-yl]phenyl]methanesulfonamide
SMILESCOc1ccc2[nH]cc(CCNc3nc(-c4cccc(NS(C)(=O)=O)c4)nc4ccccc34)c2c1
InChIInChI=1S/C26H25N5O3S/c1-34-20-10-11-23-22(15-20)18(16-28-23)12-13-27-26-21-8-3-4-9-24(21)29-25(30-26)17-6-5-7-19(14-17)31-35(2,32)33/h3-11,14-16,28,31H,12-13H2,1-2H3,(H,27,29,30)
InChIKeyXIIOZBGFXMOHDU-UHFFFAOYSA-N
XLogP4.81
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinazolin-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinazolin-2-yl]phenyl]methanesulfonamide (CID 3234224) is N-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinazolin-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinazolin-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinazolin-2-yl]phenyl]methanesulfonamide is COc1ccc2[nH]cc(CCNc3nc(-c4cccc(NS(C)(=O)=O)c4)nc4ccccc34)c2c1.
What is the InChIKey of N-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinazolin-2-yl]phenyl]methanesulfonamide?
The InChIKey is XIIOZBGFXMOHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S/c1-34-20-10-11-23-22(15-20)18(16-28-23)12-13-27-26-21-8-3-4-9-24(21)29-25(30-26)17-6-5-7-19(14-17)31-35(2,32)33/h3-11,14-16,28,31H,12-13H2,1-2H3,(H,27,29,30).
What are the key properties of N-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinazolin-2-yl]phenyl]methanesulfonamide?
N-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinazolin-2-yl]phenyl]methanesulfonamide has a molecular weight of 487.59 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]quinazolin-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 3234224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).