N-[2-(1H-indol-3-yl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

C21H21N3O3S — CID 7286974

IUPACN-[2-(1H-indol-3-yl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESO=C1Cc2cc(S(=O)(=O)NCCc3c[nH]c4ccccc34)cc3c2N1CCC3
InChIInChI=1S/C21H21N3O3S/c25-20-12-16-11-17(10-14-4-3-9-24(20)21(14)16)28(26,27)23-8-7-15-13-22-19-6-2-1-5-18(15)19/h1-2,5-6,10-11,13,22-23H,3-4,7-9,12H2
InChIKeyMIRJHEVPBDYNMO-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.52
Rot. Bonds5

About N-[2-(1H-indol-3-yl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

N-[2-(1H-indol-3-yl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 7286974) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
PubChem CID7286974
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
SMILESO=C1Cc2cc(S(=O)(=O)NCCc3c[nH]c4ccccc34)cc3c2N1CCC3
InChIInChI=1S/C21H21N3O3S/c25-20-12-16-11-17(10-14-4-3-9-24(20)21(14)16)28(26,27)23-8-7-15-13-22-19-6-2-1-5-18(15)19/h1-2,5-6,10-11,13,22-23H,3-4,7-9,12H2
InChIKeyMIRJHEVPBDYNMO-UHFFFAOYSA-N
XLogP2.52
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[2-(1H-indol-3-yl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide with MolForge

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Related Compounds

1-acetyl-N-[2-(1H-indol-3-yl)ethyl]-2,3-dihydroindole-5-sulfonamide
CID 78820847
N-[2-(1H-indol-3-yl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 25039281
4-(bromomethyl)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 2737664
N-[2-(1H-indol-3-yl)ethyl]cyclopropanesulfonamide
CID 113250435
4-chloro-N-[2-(1H-indol-3-yl)ethyl]-3-methylbenzenesulfonamide
CID 113083568
N-[2-(1H-indol-3-yl)ethyl]-4,4-dimethyl-2-oxo-1,3-dihydroquinoline-6-sulfonamide
CID 91958434
N-[2-(1H-indol-3-yl)ethyl]-3-nitrobenzenesulfonamide
CID 19590106
N-[2-(1H-indol-3-yl)ethyl]-2,4,5-trimethylbenzenesulfonamide
CID 35539650
N-[2-(1H-indol-3-yl)ethyl]piperazine-1-sulfonamide
CID 61252751
1,1,1-trifluoro-N-[2-(1H-indol-3-yl)ethyl]methanesulfonamide
CID 106386056
N-[2-(1H-indol-3-yl)ethyl]-N'-[(3R)-3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl]oxamide
CID 51468139
3-(benzenesulfonamido)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 27644763

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 7286974) is N-[2-(1H-indol-3-yl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is O=C1Cc2cc(S(=O)(=O)NCCc3c[nH]c4ccccc34)cc3c2N1CCC3.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
The InChIKey is MIRJHEVPBDYNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c25-20-12-16-11-17(10-14-4-3-9-24(20)21(14)16)28(26,27)23-8-7-15-13-22-19-6-2-1-5-18(15)19/h1-2,5-6,10-11,13,22-23H,3-4,7-9,12H2.
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?
N-[2-(1H-indol-3-yl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 395.48 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 7286974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).