methyl 1-[(3-carbamothioylphenyl)methyl]-2-(pyridin-4-ylmethylcarbamoyl)indole-3-carboxylate

C25H22N4O3S — CID 18327588

IUPACmethyl 1-[(3-carbamothioylphenyl)methyl]-2-(pyridin-4-ylmethylcarbamoyl)indole-3-carboxylate
SMILESCOC(=O)c1c(C(=O)NCc2ccncc2)n(Cc2cccc(C(N)=S)c2)c2ccccc12
InChIInChI=1S/C25H22N4O3S/c1-32-25(31)21-19-7-2-3-8-20(19)29(15-17-5-4-6-18(13-17)23(26)33)22(21)24(30)28-14-16-9-11-27-12-10-16/h2-13H,14-15H2,1H3,(H2,26,33)(H,28,30)
InChIKeySQTCPQUBBOUMQD-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.44
Rot. Bonds7

About methyl 1-[(3-carbamothioylphenyl)methyl]-2-(pyridin-4-ylmethylcarbamoyl)indole-3-carboxylate

methyl 1-[(3-carbamothioylphenyl)methyl]-2-(pyridin-4-ylmethylcarbamoyl)indole-3-carboxylate (PubChem CID 18327588) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is methyl 1-[(3-carbamothioylphenyl)methyl]-2-(pyridin-4-ylmethylcarbamoyl)indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-carbamothioylphenyl)methyl]-2-(pyridin-4-ylmethylcarbamoyl)indole-3-carboxylate
PubChem CID18327588
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Namemethyl 1-[(3-carbamothioylphenyl)methyl]-2-(pyridin-4-ylmethylcarbamoyl)indole-3-carboxylate
SMILESCOC(=O)c1c(C(=O)NCc2ccncc2)n(Cc2cccc(C(N)=S)c2)c2ccccc12
InChIInChI=1S/C25H22N4O3S/c1-32-25(31)21-19-7-2-3-8-20(19)29(15-17-5-4-6-18(13-17)23(26)33)22(21)24(30)28-14-16-9-11-27-12-10-16/h2-13H,14-15H2,1H3,(H2,26,33)(H,28,30)
InChIKeySQTCPQUBBOUMQD-UHFFFAOYSA-N
XLogP3.44
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 1-[(3-carbamothioylphenyl)methyl]-2-(pyridin-4-ylmethylcarbamoyl)indole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-carbamothioylphenyl)methyl]-N-(2-pyridin-4-ylethyl)indole-2-carboxamide
CID 18327585
1-[(3-carbamothioylphenyl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)indole-2-carboxamide
CID 18327666
N,1-bis[(3-carbamimidoylphenyl)methyl]-3-chloroindole-2-carboxamide
CID 10389462
N-[(3-carbamothioylphenyl)methyl]pyridine-3-carboxamide
CID 62311611
N-[(3-carbamothioylphenyl)methyl]-2-methoxybenzamide
CID 62311612
methyl 1-benzyl-2-[(E)-3-phenylprop-2-enoyl]indole-3-carboxylate
CID 15326359
3-bromo-1-[(3-carbamimidoylphenyl)methyl]-N-[(3,5-dimethylphenyl)methyl]indole-2-carboxamide
CID 10983794
N-[(3-carbamothioylphenyl)methyl]-3-fluoropyridine-4-carboxamide
CID 64949696
3-(2-aminoethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 62594019
methyl 4-[[4-(benzylcarbamoyl)-2-oxoquinolin-1-yl]methyl]benzoate
CID 139956924
5-[(3-methoxyphenyl)methyl]-4-oxo-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]quinoxaline-7-carboxamide
CID 53186706
2-(9-ethylcarbazol-3-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 11110676

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-carbamothioylphenyl)methyl]-2-(pyridin-4-ylmethylcarbamoyl)indole-3-carboxylate?
The IUPAC name of methyl 1-[(3-carbamothioylphenyl)methyl]-2-(pyridin-4-ylmethylcarbamoyl)indole-3-carboxylate (CID 18327588) is methyl 1-[(3-carbamothioylphenyl)methyl]-2-(pyridin-4-ylmethylcarbamoyl)indole-3-carboxylate.
What is the SMILES notation for methyl 1-[(3-carbamothioylphenyl)methyl]-2-(pyridin-4-ylmethylcarbamoyl)indole-3-carboxylate?
The canonical SMILES for methyl 1-[(3-carbamothioylphenyl)methyl]-2-(pyridin-4-ylmethylcarbamoyl)indole-3-carboxylate is COC(=O)c1c(C(=O)NCc2ccncc2)n(Cc2cccc(C(N)=S)c2)c2ccccc12.
What is the InChIKey of methyl 1-[(3-carbamothioylphenyl)methyl]-2-(pyridin-4-ylmethylcarbamoyl)indole-3-carboxylate?
The InChIKey is SQTCPQUBBOUMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-32-25(31)21-19-7-2-3-8-20(19)29(15-17-5-4-6-18(13-17)23(26)33)22(21)24(30)28-14-16-9-11-27-12-10-16/h2-13H,14-15H2,1H3,(H2,26,33)(H,28,30).
What are the key properties of methyl 1-[(3-carbamothioylphenyl)methyl]-2-(pyridin-4-ylmethylcarbamoyl)indole-3-carboxylate?
methyl 1-[(3-carbamothioylphenyl)methyl]-2-(pyridin-4-ylmethylcarbamoyl)indole-3-carboxylate has a molecular weight of 458.54 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-carbamothioylphenyl)methyl]-2-(pyridin-4-ylmethylcarbamoyl)indole-3-carboxylate is sourced from PubChem (CID 18327588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).