ethyl 3-[(2,5-dimethoxyphenyl)carbamothioylamino]-1H-indole-2-carboxylate

C20H21N3O4S — CID 2157265

IUPACethyl 3-[(2,5-dimethoxyphenyl)carbamothioylamino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1NC(=S)Nc1cc(OC)ccc1OC
InChIInChI=1S/C20H21N3O4S/c1-4-27-19(24)18-17(13-7-5-6-8-14(13)21-18)23-20(28)22-15-11-12(25-2)9-10-16(15)26-3/h5-11,21H,4H2,1-3H3,(H2,22,23,28)
InChIKeyZYGAXVWHDACYFT-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.17
Rot. Bonds6

About ethyl 3-[(2,5-dimethoxyphenyl)carbamothioylamino]-1H-indole-2-carboxylate

ethyl 3-[(2,5-dimethoxyphenyl)carbamothioylamino]-1H-indole-2-carboxylate (PubChem CID 2157265) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is ethyl 3-[(2,5-dimethoxyphenyl)carbamothioylamino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2,5-dimethoxyphenyl)carbamothioylamino]-1H-indole-2-carboxylate
PubChem CID2157265
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Nameethyl 3-[(2,5-dimethoxyphenyl)carbamothioylamino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccccc2c1NC(=S)Nc1cc(OC)ccc1OC
InChIInChI=1S/C20H21N3O4S/c1-4-27-19(24)18-17(13-7-5-6-8-14(13)21-18)23-20(28)22-15-11-12(25-2)9-10-16(15)26-3/h5-11,21H,4H2,1-3H3,(H2,22,23,28)
InChIKeyZYGAXVWHDACYFT-UHFFFAOYSA-N
XLogP4.17
TPSA84.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(ethoxycarbonylamino)-5-methoxy-1H-indole-2-carboxylate
CID 6615701
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 1H-indole-3-carboxylate
CID 7888845
ethyl 3-[(2-hydroxy-2,2-diphenylacetyl)amino]-5-methoxy-1H-indole-2-carboxylate
CID 3731101
1-(2,5-dimethoxyphenyl)-3-[2-(4-methylphenyl)-1H-indol-3-yl]urea
CID 53114266
methyl 3-(benzylcarbamothioylamino)-6-methoxy-1H-indole-2-carboxylate
CID 5135430
N-(2,5-dimethoxyphenyl)-2-methyl-1H-indole-3-carboxamide
CID 110762508
[2-[(2-ethoxycarbonyl-5-methoxy-1H-indol-3-yl)amino]-2-oxoethyl]-diethylazanium
CID 6944330
ethyl 3-(4-methoxyphenoxy)-1H-indole-2-carboxylate
CID 86224566
[2-[(2-ethoxycarbonyl-1H-indol-3-yl)amino]-2-oxoethyl]-dimethylazanium
CID 6954169
N-(2,5-dimethoxyphenyl)-2-oxo-1H-quinoline-4-carboxamide
CID 4779254
ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 50803925
ethyl 3-[[(2S)-2-phenoxypropanoyl]amino]-1H-indole-2-carboxylate
CID 2157344

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,5-dimethoxyphenyl)carbamothioylamino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[(2,5-dimethoxyphenyl)carbamothioylamino]-1H-indole-2-carboxylate (CID 2157265) is ethyl 3-[(2,5-dimethoxyphenyl)carbamothioylamino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(2,5-dimethoxyphenyl)carbamothioylamino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[(2,5-dimethoxyphenyl)carbamothioylamino]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccccc2c1NC(=S)Nc1cc(OC)ccc1OC.
What is the InChIKey of ethyl 3-[(2,5-dimethoxyphenyl)carbamothioylamino]-1H-indole-2-carboxylate?
The InChIKey is ZYGAXVWHDACYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-4-27-19(24)18-17(13-7-5-6-8-14(13)21-18)23-20(28)22-15-11-12(25-2)9-10-16(15)26-3/h5-11,21H,4H2,1-3H3,(H2,22,23,28).
What are the key properties of ethyl 3-[(2,5-dimethoxyphenyl)carbamothioylamino]-1H-indole-2-carboxylate?
ethyl 3-[(2,5-dimethoxyphenyl)carbamothioylamino]-1H-indole-2-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,5-dimethoxyphenyl)carbamothioylamino]-1H-indole-2-carboxylate is sourced from PubChem (CID 2157265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).