2-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamothioylamino]ethyl-dimethylazanium

C23H31N4O2S+ — CID 8770205

IUPAC2-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamothioylamino]ethyl-dimethylazanium
SMILESCOc1cccc([C@H](CNC(=S)NCC[NH+](C)C)c2c[nH]c3ccccc23)c1OC
InChIInChI=1S/C23H30N4O2S/c1-27(2)13-12-24-23(30)26-15-19(17-9-7-11-21(28-3)22(17)29-4)18-14-25-20-10-6-5-8-16(18)20/h5-11,14,19,25H,12-13,15H2,1-4H3,(H2,24,26,30)/p+1/t19-/m0/s1
InChIKeyMIAGEJAIKWVXBH-IBGZPJMESA-O
MW427.59 g/mol
LogP1.93
Rot. Bonds9

About 2-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamothioylamino]ethyl-dimethylazanium

2-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamothioylamino]ethyl-dimethylazanium (PubChem CID 8770205) has the molecular formula C23H31N4O2S+ and a molecular weight of 427.59 g/mol. Its IUPAC name is 2-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamothioylamino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamothioylamino]ethyl-dimethylazanium
PubChem CID8770205
Molecular FormulaC23H31N4O2S+
Molecular Weight427.59 g/mol
Exact Mass427.22
IUPAC Name2-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamothioylamino]ethyl-dimethylazanium
SMILESCOc1cccc([C@H](CNC(=S)NCC[NH+](C)C)c2c[nH]c3ccccc23)c1OC
InChIInChI=1S/C23H30N4O2S/c1-27(2)13-12-24-23(30)26-15-19(17-9-7-11-21(28-3)22(17)29-4)18-14-25-20-10-6-5-8-16(18)20/h5-11,14,19,25H,12-13,15H2,1-4H3,(H2,24,26,30)/p+1/t19-/m0/s1
InChIKeyMIAGEJAIKWVXBH-IBGZPJMESA-O
XLogP1.93
TPSA62.75 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamothioylamino]ethyl-dimethylazanium with MolForge

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Related Compounds

1-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(1-methoxypropan-2-yl)thiourea
CID 42913246
1-cyclohexyl-3-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]thiourea
CID 46800445
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]pentanamide
CID 43003960
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]cyclopentanecarboxamide
CID 51158225
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119681775
2-amino-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-methoxypropanamide;hydrochloride
CID 120983696
N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-1H-indazole-3-carboxamide
CID 60589031
1-[2,2-bis(1H-indol-3-yl)ethyl]-3-butylthiourea
CID 172695613
4-amino-N-[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]butanamide;hydrochloride
CID 119267144
ethyl N-[3-[[2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropyl]carbamate
CID 46445794
methyl (2S)-2-[[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]propanoate
CID 8645460
N-[(2S)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 41090894

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamothioylamino]ethyl-dimethylazanium?
The IUPAC name of 2-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamothioylamino]ethyl-dimethylazanium (CID 8770205) is 2-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamothioylamino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamothioylamino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamothioylamino]ethyl-dimethylazanium is COc1cccc([C@H](CNC(=S)NCC[NH+](C)C)c2c[nH]c3ccccc23)c1OC.
What is the InChIKey of 2-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamothioylamino]ethyl-dimethylazanium?
The InChIKey is MIAGEJAIKWVXBH-IBGZPJMESA-O. The full InChI is InChI=1S/C23H30N4O2S/c1-27(2)13-12-24-23(30)26-15-19(17-9-7-11-21(28-3)22(17)29-4)18-14-25-20-10-6-5-8-16(18)20/h5-11,14,19,25H,12-13,15H2,1-4H3,(H2,24,26,30)/p+1/t19-/m0/s1.
What are the key properties of 2-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamothioylamino]ethyl-dimethylazanium?
2-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamothioylamino]ethyl-dimethylazanium has a molecular weight of 427.59 g/mol, XLogP of 1.93, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(2,3-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamothioylamino]ethyl-dimethylazanium is sourced from PubChem (CID 8770205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).