3,4,5-trimethoxy-N-methyl-N-(1-methylindol-5-yl)sulfanylaniline

C19H22N2O3S — CID 177336878

IUPAC3,4,5-trimethoxy-N-methyl-N-(1-methylindol-5-yl)sulfanylaniline
SMILESCOc1cc(N(C)Sc2ccc3c(ccn3C)c2)cc(OC)c1OC
InChIInChI=1S/C19H22N2O3S/c1-20-9-8-13-10-15(6-7-16(13)20)25-21(2)14-11-17(22-3)19(24-5)18(12-14)23-4/h6-12H,1-5H3
InChIKeyQDLGNWLIRNZEBS-UHFFFAOYSA-N
MW358.46 g/mol
LogP4.35
Rot. Bonds6

About 3,4,5-trimethoxy-N-methyl-N-(1-methylindol-5-yl)sulfanylaniline

3,4,5-trimethoxy-N-methyl-N-(1-methylindol-5-yl)sulfanylaniline (PubChem CID 177336878) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-methyl-N-(1-methylindol-5-yl)sulfanylaniline.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-methyl-N-(1-methylindol-5-yl)sulfanylaniline
PubChem CID177336878
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name3,4,5-trimethoxy-N-methyl-N-(1-methylindol-5-yl)sulfanylaniline
SMILESCOc1cc(N(C)Sc2ccc3c(ccn3C)c2)cc(OC)c1OC
InChIInChI=1S/C19H22N2O3S/c1-20-9-8-13-10-15(6-7-16(13)20)25-21(2)14-11-17(22-3)19(24-5)18(12-14)23-4/h6-12H,1-5H3
InChIKeyQDLGNWLIRNZEBS-UHFFFAOYSA-N
XLogP4.35
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,1-dimethyl-N-(3,4,5-trimethoxyphenyl)indole-5-sulfonamide
CID 10157209
1-methyl-N-propyl-N-(3,4,5-trimethoxyphenyl)indol-5-amine
CID 90671569
5-methoxy-1-methylindole
CID 819864
N-(2-fluoroethyl)-1-methyl-N-(3,4,5-trimethoxyphenyl)indole-5-sulfonamide
CID 10202444
N-(2-hydroxyethyl)-3,4,5-trimethoxy-N-(1-methylindol-5-yl)benzenesulfonamide
CID 10194613
3-(1-methylindol-5-yl)-5-(3,4,5-trimethoxyphenyl)-1,2-oxazole
CID 91549721
2,3-dimethoxy-5-[(Z)-2-(1-methylindol-5-yl)ethenyl]phenol;yttrium
CID 177336882
5,6,7-trimethoxy-1-methylindole
CID 141308126
ethane;6-fluoro-5-methoxy-1-methylindole
CID 144622311
5,6-dimethoxy-2-(1-methylindol-5-yl)isoindol-1-ol
CID 90702021
bis(1-methylindol-5-yl)borinic acid
CID 140671665
(1-methylindol-5-yl) N,N-dimethylcarbamate
CID 135084485

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-methyl-N-(1-methylindol-5-yl)sulfanylaniline?
The IUPAC name of 3,4,5-trimethoxy-N-methyl-N-(1-methylindol-5-yl)sulfanylaniline (CID 177336878) is 3,4,5-trimethoxy-N-methyl-N-(1-methylindol-5-yl)sulfanylaniline.
What is the SMILES notation for 3,4,5-trimethoxy-N-methyl-N-(1-methylindol-5-yl)sulfanylaniline?
The canonical SMILES for 3,4,5-trimethoxy-N-methyl-N-(1-methylindol-5-yl)sulfanylaniline is COc1cc(N(C)Sc2ccc3c(ccn3C)c2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-methyl-N-(1-methylindol-5-yl)sulfanylaniline?
The InChIKey is QDLGNWLIRNZEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-20-9-8-13-10-15(6-7-16(13)20)25-21(2)14-11-17(22-3)19(24-5)18(12-14)23-4/h6-12H,1-5H3.
What are the key properties of 3,4,5-trimethoxy-N-methyl-N-(1-methylindol-5-yl)sulfanylaniline?
3,4,5-trimethoxy-N-methyl-N-(1-methylindol-5-yl)sulfanylaniline has a molecular weight of 358.46 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-methyl-N-(1-methylindol-5-yl)sulfanylaniline is sourced from PubChem (CID 177336878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).