N-(1H-indol-6-ylsulfanyl)-N'-methyl-N'-(1,3-thiazol-5-ylmethyl)ethane-1,2-diamine;1-methylindole

C24H27N5S2 — CID 162743478

IUPACN-(1H-indol-6-ylsulfanyl)-N'-methyl-N'-(1,3-thiazol-5-ylmethyl)ethane-1,2-diamine;1-methylindole
SMILESCN(CCNSc1ccc2cc[nH]c2c1)Cc1cncs1.Cn1ccc2ccccc21
InChIInChI=1S/C15H18N4S2.C9H9N/c1-19(10-14-9-16-11-20-14)7-6-18-21-13-3-2-12-4-5-17-15(12)8-13;1-10-7-6-8-4-2-3-5-9(8)10/h2-5,8-9,11,17-18H,6-7,10H2,1H3;2-7H,1H3
InChIKeyBAZYPOVSIBERMF-UHFFFAOYSA-N
MW449.65 g/mol
LogP5.53
Rot. Bonds7

About N-(1H-indol-6-ylsulfanyl)-N'-methyl-N'-(1,3-thiazol-5-ylmethyl)ethane-1,2-diamine;1-methylindole

N-(1H-indol-6-ylsulfanyl)-N'-methyl-N'-(1,3-thiazol-5-ylmethyl)ethane-1,2-diamine;1-methylindole (PubChem CID 162743478) has the molecular formula C24H27N5S2 and a molecular weight of 449.65 g/mol. Its IUPAC name is N-(1H-indol-6-ylsulfanyl)-N'-methyl-N'-(1,3-thiazol-5-ylmethyl)ethane-1,2-diamine;1-methylindole.

Molecular Properties

Compound NameN-(1H-indol-6-ylsulfanyl)-N'-methyl-N'-(1,3-thiazol-5-ylmethyl)ethane-1,2-diamine;1-methylindole
PubChem CID162743478
Molecular FormulaC24H27N5S2
Molecular Weight449.65 g/mol
Exact Mass449.17
IUPAC NameN-(1H-indol-6-ylsulfanyl)-N'-methyl-N'-(1,3-thiazol-5-ylmethyl)ethane-1,2-diamine;1-methylindole
SMILESCN(CCNSc1ccc2cc[nH]c2c1)Cc1cncs1.Cn1ccc2ccccc21
InChIInChI=1S/C15H18N4S2.C9H9N/c1-19(10-14-9-16-11-20-14)7-6-18-21-13-3-2-12-4-5-17-15(12)8-13;1-10-7-6-8-4-2-3-5-9(8)10/h2-5,8-9,11,17-18H,6-7,10H2,1H3;2-7H,1H3
InChIKeyBAZYPOVSIBERMF-UHFFFAOYSA-N
XLogP5.53
TPSA48.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.65
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(1H-indol-6-ylsulfanyl)-N-methyl-1-(1-methylindol-3-yl)-N-(1,3-thiazol-5-ylmethyl)ethane-1,2-diamine
CID 162743449
benzene;N-(1H-indol-6-ylsulfanyl)-2-(1-methylindol-3-yl)-2-pyrrolidin-1-ylethanamine
CID 162743410
N-(1H-indol-6-ylsulfanyl)-2-(3-methylazetidin-1-yl)-2-(1-methylindol-3-yl)ethanamine
CID 162743476
N'-methyl-N-propan-2-yl-N'-(1,3-thiazol-5-ylmethyl)ethane-1,2-diamine
CID 112640882
(3S)-1-[2-(1H-indol-6-ylsulfanylamino)-1-(1-methylindol-3-yl)ethyl]pyrrolidin-3-ol
CID 162743457
N-(1H-indol-6-ylsulfanyl)-2-(1-methylpyrrolo[3,2-b]pyridin-3-yl)-2-pyrrolidin-1-ylethanamine
CID 162743477
N,N-dimethylformamide;1-methylindole
CID 157183236
ethane;1-methylindole
CID 91600075
N-[2-(1-methylindol-3-yl)-2-[methyl(propyl)amino]ethyl]-1H-indole-6-sulfonamide
CID 170274125
N-methyl-2-pyridin-4-yl-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 86815162
ethane;1-methylindole;N-methylmethanamine
CID 54113940
1-(1,3-thiazol-5-ylmethyl)indole-2-carboxylic acid
CID 112641072

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-6-ylsulfanyl)-N'-methyl-N'-(1,3-thiazol-5-ylmethyl)ethane-1,2-diamine;1-methylindole?
The IUPAC name of N-(1H-indol-6-ylsulfanyl)-N'-methyl-N'-(1,3-thiazol-5-ylmethyl)ethane-1,2-diamine;1-methylindole (CID 162743478) is N-(1H-indol-6-ylsulfanyl)-N'-methyl-N'-(1,3-thiazol-5-ylmethyl)ethane-1,2-diamine;1-methylindole.
What is the SMILES notation for N-(1H-indol-6-ylsulfanyl)-N'-methyl-N'-(1,3-thiazol-5-ylmethyl)ethane-1,2-diamine;1-methylindole?
The canonical SMILES for N-(1H-indol-6-ylsulfanyl)-N'-methyl-N'-(1,3-thiazol-5-ylmethyl)ethane-1,2-diamine;1-methylindole is CN(CCNSc1ccc2cc[nH]c2c1)Cc1cncs1.Cn1ccc2ccccc21.
What is the InChIKey of N-(1H-indol-6-ylsulfanyl)-N'-methyl-N'-(1,3-thiazol-5-ylmethyl)ethane-1,2-diamine;1-methylindole?
The InChIKey is BAZYPOVSIBERMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S2.C9H9N/c1-19(10-14-9-16-11-20-14)7-6-18-21-13-3-2-12-4-5-17-15(12)8-13;1-10-7-6-8-4-2-3-5-9(8)10/h2-5,8-9,11,17-18H,6-7,10H2,1H3;2-7H,1H3.
What are the key properties of N-(1H-indol-6-ylsulfanyl)-N'-methyl-N'-(1,3-thiazol-5-ylmethyl)ethane-1,2-diamine;1-methylindole?
N-(1H-indol-6-ylsulfanyl)-N'-methyl-N'-(1,3-thiazol-5-ylmethyl)ethane-1,2-diamine;1-methylindole has a molecular weight of 449.65 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-6-ylsulfanyl)-N'-methyl-N'-(1,3-thiazol-5-ylmethyl)ethane-1,2-diamine;1-methylindole is sourced from PubChem (CID 162743478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).