N-(2-azidoethyl)-N-[(7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)methyl]methanesulfonamide

C19H24N6O2S — CID 13369368

IUPACN-(2-azidoethyl)-N-[(7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)methyl]methanesulfonamide
SMILESCN1CC(CN(CCN=[N+]=[N-])S(C)(=O)=O)=CC2c3cccc4[nH]cc(c34)CC21
InChIInChI=1S/C19H24N6O2S/c1-24-11-13(12-25(28(2,26)27)7-6-22-23-20)8-16-15-4-3-5-17-19(15)14(10-21-17)9-18(16)24/h3-5,8,10,16,18,21H,6-7,9,11-12H2,1-2H3
InChIKeyKHWYJNRYIAULDT-UHFFFAOYSA-N
MW400.51 g/mol
LogP2.62
Rot. Bonds6

About N-(2-azidoethyl)-N-[(7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)methyl]methanesulfonamide

N-(2-azidoethyl)-N-[(7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)methyl]methanesulfonamide (PubChem CID 13369368) has the molecular formula C19H24N6O2S and a molecular weight of 400.51 g/mol. Its IUPAC name is N-(2-azidoethyl)-N-[(7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-(2-azidoethyl)-N-[(7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)methyl]methanesulfonamide
PubChem CID13369368
Molecular FormulaC19H24N6O2S
Molecular Weight400.51 g/mol
Exact Mass400.17
IUPAC NameN-(2-azidoethyl)-N-[(7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)methyl]methanesulfonamide
SMILESCN1CC(CN(CCN=[N+]=[N-])S(C)(=O)=O)=CC2c3cccc4[nH]cc(c34)CC21
InChIInChI=1S/C19H24N6O2S/c1-24-11-13(12-25(28(2,26)27)7-6-22-23-20)8-16-15-4-3-5-17-19(15)14(10-21-17)9-18(16)24/h3-5,8,10,16,18,21H,6-7,9,11-12H2,1-2H3
InChIKeyKHWYJNRYIAULDT-UHFFFAOYSA-N
XLogP2.62
TPSA105.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-azidoethyl)-N-[(7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)methyl]methanesulfonamide?
The IUPAC name of N-(2-azidoethyl)-N-[(7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)methyl]methanesulfonamide (CID 13369368) is N-(2-azidoethyl)-N-[(7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)methyl]methanesulfonamide.
What is the SMILES notation for N-(2-azidoethyl)-N-[(7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)methyl]methanesulfonamide?
The canonical SMILES for N-(2-azidoethyl)-N-[(7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)methyl]methanesulfonamide is CN1CC(CN(CCN=[N+]=[N-])S(C)(=O)=O)=CC2c3cccc4[nH]cc(c34)CC21.
What is the InChIKey of N-(2-azidoethyl)-N-[(7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)methyl]methanesulfonamide?
The InChIKey is KHWYJNRYIAULDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2S/c1-24-11-13(12-25(28(2,26)27)7-6-22-23-20)8-16-15-4-3-5-17-19(15)14(10-21-17)9-18(16)24/h3-5,8,10,16,18,21H,6-7,9,11-12H2,1-2H3.
What are the key properties of N-(2-azidoethyl)-N-[(7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)methyl]methanesulfonamide?
N-(2-azidoethyl)-N-[(7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)methyl]methanesulfonamide has a molecular weight of 400.51 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-azidoethyl)-N-[(7-methyl-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl)methyl]methanesulfonamide is sourced from PubChem (CID 13369368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).