N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]-2,5-dimethyl-4-propoxybenzenesulfonamide

C22H27ClN2O3S — CID 5295257

IUPACN-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]-2,5-dimethyl-4-propoxybenzenesulfonamide
SMILESCCCOc1cc(C)c(S(=O)(=O)NCCc2c(C)[nH]c3c(Cl)cccc23)cc1C
InChIInChI=1S/C22H27ClN2O3S/c1-5-11-28-20-12-15(3)21(13-14(20)2)29(26,27)24-10-9-17-16(4)25-22-18(17)7-6-8-19(22)23/h6-8,12-13,24-25H,5,9-11H2,1-4H3
InChIKeyLTFDKCDPFGGMSS-UHFFFAOYSA-N
MW434.99 g/mol
LogP5.06
Rot. Bonds8

About N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]-2,5-dimethyl-4-propoxybenzenesulfonamide

N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]-2,5-dimethyl-4-propoxybenzenesulfonamide (PubChem CID 5295257) has the molecular formula C22H27ClN2O3S and a molecular weight of 434.99 g/mol. Its IUPAC name is N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]-2,5-dimethyl-4-propoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]-2,5-dimethyl-4-propoxybenzenesulfonamide
PubChem CID5295257
Molecular FormulaC22H27ClN2O3S
Molecular Weight434.99 g/mol
Exact Mass434.14
IUPAC NameN-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]-2,5-dimethyl-4-propoxybenzenesulfonamide
SMILESCCCOc1cc(C)c(S(=O)(=O)NCCc2c(C)[nH]c3c(Cl)cccc23)cc1C
InChIInChI=1S/C22H27ClN2O3S/c1-5-11-28-20-12-15(3)21(13-14(20)2)29(26,27)24-10-9-17-16(4)25-22-18(17)7-6-8-19(22)23/h6-8,12-13,24-25H,5,9-11H2,1-4H3
InChIKeyLTFDKCDPFGGMSS-UHFFFAOYSA-N
XLogP5.06
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.99
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]-2,5-dimethyl-4-propoxybenzenesulfonamide?
The IUPAC name of N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]-2,5-dimethyl-4-propoxybenzenesulfonamide (CID 5295257) is N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]-2,5-dimethyl-4-propoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]-2,5-dimethyl-4-propoxybenzenesulfonamide?
The canonical SMILES for N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]-2,5-dimethyl-4-propoxybenzenesulfonamide is CCCOc1cc(C)c(S(=O)(=O)NCCc2c(C)[nH]c3c(Cl)cccc23)cc1C.
What is the InChIKey of N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]-2,5-dimethyl-4-propoxybenzenesulfonamide?
The InChIKey is LTFDKCDPFGGMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3S/c1-5-11-28-20-12-15(3)21(13-14(20)2)29(26,27)24-10-9-17-16(4)25-22-18(17)7-6-8-19(22)23/h6-8,12-13,24-25H,5,9-11H2,1-4H3.
What are the key properties of N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]-2,5-dimethyl-4-propoxybenzenesulfonamide?
N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]-2,5-dimethyl-4-propoxybenzenesulfonamide has a molecular weight of 434.99 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]-2,5-dimethyl-4-propoxybenzenesulfonamide is sourced from PubChem (CID 5295257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).