ethyl 3-[4-[[(5-carbamothioyl-1H-indole-2-carbonyl)amino]methyl]phenyl]propanoate

C22H23N3O3S — CID 10811487

IUPACethyl 3-[4-[[(5-carbamothioyl-1H-indole-2-carbonyl)amino]methyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(CNC(=O)c2cc3cc(C(N)=S)ccc3[nH]2)cc1
InChIInChI=1S/C22H23N3O3S/c1-2-28-20(26)10-7-14-3-5-15(6-4-14)13-24-22(27)19-12-17-11-16(21(23)29)8-9-18(17)25-19/h3-6,8-9,11-12,25H,2,7,10,13H2,1H3,(H2,23,29)(H,24,27)
InChIKeyRRATVBMFUFIYEZ-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.23
Rot. Bonds8

About ethyl 3-[4-[[(5-carbamothioyl-1H-indole-2-carbonyl)amino]methyl]phenyl]propanoate

ethyl 3-[4-[[(5-carbamothioyl-1H-indole-2-carbonyl)amino]methyl]phenyl]propanoate (PubChem CID 10811487) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is ethyl 3-[4-[[(5-carbamothioyl-1H-indole-2-carbonyl)amino]methyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[(5-carbamothioyl-1H-indole-2-carbonyl)amino]methyl]phenyl]propanoate
PubChem CID10811487
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Nameethyl 3-[4-[[(5-carbamothioyl-1H-indole-2-carbonyl)amino]methyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(CNC(=O)c2cc3cc(C(N)=S)ccc3[nH]2)cc1
InChIInChI=1S/C22H23N3O3S/c1-2-28-20(26)10-7-14-3-5-15(6-4-14)13-24-22(27)19-12-17-11-16(21(23)29)8-9-18(17)25-19/h3-6,8-9,11-12,25H,2,7,10,13H2,1H3,(H2,23,29)(H,24,27)
InChIKeyRRATVBMFUFIYEZ-UHFFFAOYSA-N
XLogP3.23
TPSA97.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.23
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

ethyl 3-[4-[[[5-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]methyl]phenyl]propanoate
CID 23228296
methyl 4-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]benzoate
CID 46559753
ethyl N-[(4-carbamothioylphenyl)methyl]carbamate
CID 62311623
methyl 5-(benzylcarbamoyl)-1H-indole-2-carboxylate
CID 129094981
ethyl 4-[(5-fluoro-1H-indole-2-carbonyl)amino]butanoate
CID 37254903
2-[4-[[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]methyl]phenyl]acetic acid
CID 10760306
ethyl 5-[[5-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-1H-indole-2-carbonyl]amino]pentanoate
CID 10574660
tert-butyl 7-[(5-carbamothioyl-1H-indole-2-carbonyl)amino]-3-ethylheptanoate
CID 10741349
N-benzyl-5-(3-phenylpropanoylamino)-1H-indole-2-carboxamide
CID 83289883
ethyl 3-[4-(methylaminomethyl)phenyl]propanoate
CID 164606778
N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1H-indole-2-carboxamide
CID 163196273
ethyl 5-[(5-cyano-1H-indole-2-carbonyl)amino]pentanoate
CID 10805139

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[(5-carbamothioyl-1H-indole-2-carbonyl)amino]methyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[[(5-carbamothioyl-1H-indole-2-carbonyl)amino]methyl]phenyl]propanoate (CID 10811487) is ethyl 3-[4-[[(5-carbamothioyl-1H-indole-2-carbonyl)amino]methyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[[(5-carbamothioyl-1H-indole-2-carbonyl)amino]methyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[[(5-carbamothioyl-1H-indole-2-carbonyl)amino]methyl]phenyl]propanoate is CCOC(=O)CCc1ccc(CNC(=O)c2cc3cc(C(N)=S)ccc3[nH]2)cc1.
What is the InChIKey of ethyl 3-[4-[[(5-carbamothioyl-1H-indole-2-carbonyl)amino]methyl]phenyl]propanoate?
The InChIKey is RRATVBMFUFIYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-2-28-20(26)10-7-14-3-5-15(6-4-14)13-24-22(27)19-12-17-11-16(21(23)29)8-9-18(17)25-19/h3-6,8-9,11-12,25H,2,7,10,13H2,1H3,(H2,23,29)(H,24,27).
What are the key properties of ethyl 3-[4-[[(5-carbamothioyl-1H-indole-2-carbonyl)amino]methyl]phenyl]propanoate?
ethyl 3-[4-[[(5-carbamothioyl-1H-indole-2-carbonyl)amino]methyl]phenyl]propanoate has a molecular weight of 409.51 g/mol, XLogP of 3.23, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[(5-carbamothioyl-1H-indole-2-carbonyl)amino]methyl]phenyl]propanoate is sourced from PubChem (CID 10811487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).