N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzenesulfonamide

C17H17N3O5S — CID 17271743

IUPACN-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzenesulfonamide
SMILESCOc1ccc2[nH]cc(CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2c1
InChIInChI=1S/C17H17N3O5S/c1-25-14-4-7-17-16(10-14)12(11-18-17)8-9-19-26(23,24)15-5-2-13(3-6-15)20(21)22/h2-7,10-11,18-19H,8-9H2,1H3
InChIKeyXFPBPTGGIAIXCB-UHFFFAOYSA-N
MW375.41 g/mol
LogP2.61
Rot. Bonds7

About N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzenesulfonamide

N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzenesulfonamide (PubChem CID 17271743) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzenesulfonamide
PubChem CID17271743
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC NameN-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzenesulfonamide
SMILESCOc1ccc2[nH]cc(CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2c1
InChIInChI=1S/C17H17N3O5S/c1-25-14-4-7-17-16(10-14)12(11-18-17)8-9-19-26(23,24)15-5-2-13(3-6-15)20(21)22/h2-7,10-11,18-19H,8-9H2,1H3
InChIKeyXFPBPTGGIAIXCB-UHFFFAOYSA-N
XLogP2.61
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3,4-dichloro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzenesulfonamide
CID 6733520
2-bromo-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitroaniline
CID 24850653
4-chloro-N-[(5-methoxy-1H-indol-3-yl)methyl]benzenesulfonamide
CID 169029431
3-[(5-methoxy-1H-indol-3-yl)methyl]-6-nitro-1H-indole
CID 166517333
5-chloro-2-methoxy-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzenesulfonamide
CID 113083673
5-methoxy-3-[2-(4-nitropyrazol-1-yl)ethyl]-1H-indole
CID 86704213
N-[2-(1H-indol-3-yl)ethyl]-3-nitrobenzenesulfonamide
CID 19590106
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-nitrobenzamide
CID 17271715
5-methoxy-3-[[1-[2-(4-nitrophenyl)ethyl]pyridin-1-ium-3-yl]methyl]-1H-indole bromide
CID 18940878
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-fluorobenzenesulfonamide
CID 3161292
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-iodobenzenesulfonamide
CID 5008232
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 4997493

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzenesulfonamide (CID 17271743) is N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzenesulfonamide is COc1ccc2[nH]cc(CCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2c1.
What is the InChIKey of N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzenesulfonamide?
The InChIKey is XFPBPTGGIAIXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-25-14-4-7-17-16(10-14)12(11-18-17)8-9-19-26(23,24)15-5-2-13(3-6-15)20(21)22/h2-7,10-11,18-19H,8-9H2,1H3.
What are the key properties of N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzenesulfonamide?
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzenesulfonamide has a molecular weight of 375.41 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 17271743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).