O-ethyl 3-benzyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carbothioate

C25H21Cl2NOS — CID 86759581

IUPACO-ethyl 3-benzyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carbothioate
SMILESCCOC(=S)c1c(Cc2ccccc2)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H21Cl2NOS/c1-2-29-25(30)24-20(14-17-8-4-3-5-9-17)19-10-6-7-11-23(19)28(24)16-18-12-13-21(26)22(27)15-18/h3-13,15H,2,14,16H2,1H3
InChIKeyUYVKZZHTGFMKKO-UHFFFAOYSA-N
MW454.42 g/mol
LogP7.30
Rot. Bonds6

About O-ethyl 3-benzyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carbothioate

O-ethyl 3-benzyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carbothioate (PubChem CID 86759581) has the molecular formula C25H21Cl2NOS and a molecular weight of 454.42 g/mol. Its IUPAC name is O-ethyl 3-benzyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carbothioate.

Molecular Properties

Compound NameO-ethyl 3-benzyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carbothioate
PubChem CID86759581
Molecular FormulaC25H21Cl2NOS
Molecular Weight454.42 g/mol
Exact Mass453.07
IUPAC NameO-ethyl 3-benzyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carbothioate
SMILESCCOC(=S)c1c(Cc2ccccc2)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H21Cl2NOS/c1-2-29-25(30)24-20(14-17-8-4-3-5-9-17)19-10-6-7-11-23(19)28(24)16-18-12-13-21(26)22(27)15-18/h3-13,15H,2,14,16H2,1H3
InChIKeyUYVKZZHTGFMKKO-UHFFFAOYSA-N
XLogP7.30
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.42
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-benzylsulfonyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate
CID 22603402
3-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid
CID 139931360
ethyl 1-[(3,4-dichlorophenyl)methyl]-3-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)indole-2-carboxylate
CID 69355381
ethyl 4-bromo-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate
CID 22311024
1-[(3,4-dichlorophenyl)methyl]-2-methylindole-3-carbaldehyde
CID 879291
3-[(3,4-dichlorophenyl)methyl]-1H-benzimidazol-2-one;ethyl propanoate
CID 70551057
1-[(3,4-dichlorophenyl)methyl]-2-ethoxycarbonylindole-4-diazonium
CID 18522124
1-[(3,4-dichlorophenyl)methyl]-3-morpholin-4-ylsulfinylindole-2-carboxylic acid
CID 57087791
1-[(3,4-dichlorophenyl)methyl]-2-methylindole
CID 63812577
N-[(1-benzyl-3-butylindol-2-yl)diazenyl]-3,4-dichloroaniline
CID 51614427
O-ethyl 6-benzyl-2,3-dihydro-1H-azepino[4,5-b]indole-5-carbothioate
CID 87086893
ethyl 1-benzyl-4-hydroxy-2-oxoquinoline-3-carboxylate
CID 54711837

Frequently Asked Questions

What is the IUPAC name of O-ethyl 3-benzyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carbothioate?
The IUPAC name of O-ethyl 3-benzyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carbothioate (CID 86759581) is O-ethyl 3-benzyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carbothioate.
What is the SMILES notation for O-ethyl 3-benzyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carbothioate?
The canonical SMILES for O-ethyl 3-benzyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carbothioate is CCOC(=S)c1c(Cc2ccccc2)c2ccccc2n1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of O-ethyl 3-benzyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carbothioate?
The InChIKey is UYVKZZHTGFMKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2NOS/c1-2-29-25(30)24-20(14-17-8-4-3-5-9-17)19-10-6-7-11-23(19)28(24)16-18-12-13-21(26)22(27)15-18/h3-13,15H,2,14,16H2,1H3.
What are the key properties of O-ethyl 3-benzyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carbothioate?
O-ethyl 3-benzyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carbothioate has a molecular weight of 454.42 g/mol, XLogP of 7.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 3-benzyl-1-[(3,4-dichlorophenyl)methyl]indole-2-carbothioate is sourced from PubChem (CID 86759581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).