methyl 3-(benzylcarbamothioylamino)-6-methoxy-1H-indole-2-carboxylate

C19H19N3O3S — CID 5135430

IUPACmethyl 3-(benzylcarbamothioylamino)-6-methoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(OC)ccc2c1NC(=S)NCc1ccccc1
InChIInChI=1S/C19H19N3O3S/c1-24-13-8-9-14-15(10-13)21-17(18(23)25-2)16(14)22-19(26)20-11-12-6-4-3-5-7-12/h3-10,21H,11H2,1-2H3,(H2,20,22,26)
InChIKeyLPSMTDZZMCEMQQ-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.45
Rot. Bonds5

About methyl 3-(benzylcarbamothioylamino)-6-methoxy-1H-indole-2-carboxylate

methyl 3-(benzylcarbamothioylamino)-6-methoxy-1H-indole-2-carboxylate (PubChem CID 5135430) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is methyl 3-(benzylcarbamothioylamino)-6-methoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(benzylcarbamothioylamino)-6-methoxy-1H-indole-2-carboxylate
PubChem CID5135430
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Namemethyl 3-(benzylcarbamothioylamino)-6-methoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(OC)ccc2c1NC(=S)NCc1ccccc1
InChIInChI=1S/C19H19N3O3S/c1-24-13-8-9-14-15(10-13)21-17(18(23)25-2)16(14)22-19(26)20-11-12-6-4-3-5-7-12/h3-10,21H,11H2,1-2H3,(H2,20,22,26)
InChIKeyLPSMTDZZMCEMQQ-UHFFFAOYSA-N
XLogP3.45
TPSA75.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate
CID 4678285
cis-(1S,3R)-3-[(6-methoxy-2-methoxycarbonyl-1H-indol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95369747
N-benzyl-6-methoxy-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 22513803
6-methoxy-N-[(4-methoxyphenyl)methyl]-3-methyl-1H-indole-2-carboxamide
CID 113205411
ethyl 3-[(2,5-dimethoxyphenyl)carbamothioylamino]-1H-indole-2-carboxylate
CID 2157265
6-methoxy-N-[(4-methoxyphenyl)methyl]-3-phenylsulfanyl-1H-indole-2-carboxamide
CID 22513808
methyl 6-methoxy-3-(3-pyrrolidin-1-ium-1-ylpropanoylamino)-1H-indole-2-carboxylate
CID 7530140
methyl 3-(1,3-benzodioxole-5-carbonylamino)-6-methoxy-1H-indole-2-carboxylate
CID 662670
6-methoxy-3-methyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
CID 113205416
methyl 3-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate
CID 5127951
1-benzyl-3-[2-(7-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
CID 7137050
[2-(benzylamino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7586819

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzylcarbamothioylamino)-6-methoxy-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-(benzylcarbamothioylamino)-6-methoxy-1H-indole-2-carboxylate (CID 5135430) is methyl 3-(benzylcarbamothioylamino)-6-methoxy-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-(benzylcarbamothioylamino)-6-methoxy-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-(benzylcarbamothioylamino)-6-methoxy-1H-indole-2-carboxylate is COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=S)NCc1ccccc1.
What is the InChIKey of methyl 3-(benzylcarbamothioylamino)-6-methoxy-1H-indole-2-carboxylate?
The InChIKey is LPSMTDZZMCEMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-24-13-8-9-14-15(10-13)21-17(18(23)25-2)16(14)22-19(26)20-11-12-6-4-3-5-7-12/h3-10,21H,11H2,1-2H3,(H2,20,22,26).
What are the key properties of methyl 3-(benzylcarbamothioylamino)-6-methoxy-1H-indole-2-carboxylate?
methyl 3-(benzylcarbamothioylamino)-6-methoxy-1H-indole-2-carboxylate has a molecular weight of 369.45 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzylcarbamothioylamino)-6-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 5135430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).