ethyl 6-bromo-2-(3-chlorobenzenecarbothioyl)-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate

C25H26BrClN2O3S — CID 87321728

IUPACethyl 6-bromo-2-(3-chlorobenzenecarbothioyl)-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C(=S)c2cccc(Cl)c2)n(CC)c2cc(Br)c(O)c(CN3CCCC3)c12
InChIInChI=1S/C25H26BrClN2O3S/c1-3-29-19-13-18(26)23(30)17(14-28-10-5-6-11-28)20(19)21(25(31)32-4-2)22(29)24(33)15-8-7-9-16(27)12-15/h7-9,12-13,30H,3-6,10-11,14H2,1-2H3
InChIKeyRXRBBFGKZZHLKU-UHFFFAOYSA-N
MW549.92 g/mol
LogP6.32
Rot. Bonds7

About ethyl 6-bromo-2-(3-chlorobenzenecarbothioyl)-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate

ethyl 6-bromo-2-(3-chlorobenzenecarbothioyl)-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate (PubChem CID 87321728) has the molecular formula C25H26BrClN2O3S and a molecular weight of 549.92 g/mol. Its IUPAC name is ethyl 6-bromo-2-(3-chlorobenzenecarbothioyl)-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-2-(3-chlorobenzenecarbothioyl)-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
PubChem CID87321728
Molecular FormulaC25H26BrClN2O3S
Molecular Weight549.92 g/mol
Exact Mass548.05
IUPAC Nameethyl 6-bromo-2-(3-chlorobenzenecarbothioyl)-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C(=S)c2cccc(Cl)c2)n(CC)c2cc(Br)c(O)c(CN3CCCC3)c12
InChIInChI=1S/C25H26BrClN2O3S/c1-3-29-19-13-18(26)23(30)17(14-28-10-5-6-11-28)20(19)21(25(31)32-4-2)22(29)24(33)15-8-7-9-16(27)12-15/h7-9,12-13,30H,3-6,10-11,14H2,1-2H3
InChIKeyRXRBBFGKZZHLKU-UHFFFAOYSA-N
XLogP6.32
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.92
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 6-bromo-2-(3-chlorobenzenecarbothioyl)-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)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

ethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 10481289
ethyl 6-bromo-1-(4-chlorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 10029188
ethyl 6-bromo-5-hydroxy-2-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 1253698
ethoxycarbonyl 2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-6-bromo-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate;hydrochloride
CID 174459567
ethyl 6-bromo-2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride
CID 67243219
ethyl 6-bromo-5-hydroxy-1-methyl-2-[(2-methylphenyl)-sulfinylmethyl]-4-(morpholin-4-ylmethyl)indole-3-carboxylate
CID 87322423
ethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-bromo-5-hydroxy-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate;hydrochloride
CID 69155888
ethyl 6-bromo-1-cyclohexyl-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 4918241
ethyl 6-bromo-1-cyclopropyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]indole-3-carboxylate
CID 67243244
ethyl 6-bromo-5-hydroxy-1-methyl-4-(pyrrolidin-1-ylmethyl)-2-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]indole-3-carboxylate
CID 23159617
ethyl 6-bromo-1-cyclopropyl-5-hydroxy-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 90167685
ethyl 6-bromo-5-hydroxy-4-(morpholin-4-ylmethyl)-2-(phenylsulfanylmethyl)-1-propan-2-ylindole-3-carboxylate;hydrochloride
CID 67243126

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-2-(3-chlorobenzenecarbothioyl)-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-2-(3-chlorobenzenecarbothioyl)-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate (CID 87321728) is ethyl 6-bromo-2-(3-chlorobenzenecarbothioyl)-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-2-(3-chlorobenzenecarbothioyl)-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-2-(3-chlorobenzenecarbothioyl)-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate is CCOC(=O)c1c(C(=S)c2cccc(Cl)c2)n(CC)c2cc(Br)c(O)c(CN3CCCC3)c12.
What is the InChIKey of ethyl 6-bromo-2-(3-chlorobenzenecarbothioyl)-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate?
The InChIKey is RXRBBFGKZZHLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrClN2O3S/c1-3-29-19-13-18(26)23(30)17(14-28-10-5-6-11-28)20(19)21(25(31)32-4-2)22(29)24(33)15-8-7-9-16(27)12-15/h7-9,12-13,30H,3-6,10-11,14H2,1-2H3.
What are the key properties of ethyl 6-bromo-2-(3-chlorobenzenecarbothioyl)-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate?
ethyl 6-bromo-2-(3-chlorobenzenecarbothioyl)-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate has a molecular weight of 549.92 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-2-(3-chlorobenzenecarbothioyl)-1-ethyl-5-hydroxy-4-(pyrrolidin-1-ylmethyl)indole-3-carboxylate is sourced from PubChem (CID 87321728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).