ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate

C27H28BrN3O3S — CID 67242565

IUPACethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C(SCC)c2ccccc2)n(C2CC2)c2cc(Br)c(O)c(Cn3ccnc3)c12
InChIInChI=1S/C27H28BrN3O3S/c1-3-34-27(33)23-22-19(15-30-13-12-29-16-30)25(32)20(28)14-21(22)31(18-10-11-18)24(23)26(35-4-2)17-8-6-5-7-9-17/h5-9,12-14,16,18,26,32H,3-4,10-11,15H2,1-2H3
InChIKeyROHSRLFDBDUAPG-UHFFFAOYSA-N
MW554.51 g/mol
LogP6.71
Rot. Bonds9

About ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate

ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate (PubChem CID 67242565) has the molecular formula C27H28BrN3O3S and a molecular weight of 554.51 g/mol. Its IUPAC name is ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate
PubChem CID67242565
Molecular FormulaC27H28BrN3O3S
Molecular Weight554.51 g/mol
Exact Mass553.10
IUPAC Nameethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C(SCC)c2ccccc2)n(C2CC2)c2cc(Br)c(O)c(Cn3ccnc3)c12
InChIInChI=1S/C27H28BrN3O3S/c1-3-34-27(33)23-22-19(15-30-13-12-29-16-30)25(32)20(28)14-21(22)31(18-10-11-18)24(23)26(35-4-2)17-8-6-5-7-9-17/h5-9,12-14,16,18,26,32H,3-4,10-11,15H2,1-2H3
InChIKeyROHSRLFDBDUAPG-UHFFFAOYSA-N
XLogP6.71
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.51
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate (CID 67242565) is ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate is CCOC(=O)c1c(C(SCC)c2ccccc2)n(C2CC2)c2cc(Br)c(O)c(Cn3ccnc3)c12.
What is the InChIKey of ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate?
The InChIKey is ROHSRLFDBDUAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O3S/c1-3-34-27(33)23-22-19(15-30-13-12-29-16-30)25(32)20(28)14-21(22)31(18-10-11-18)24(23)26(35-4-2)17-8-6-5-7-9-17/h5-9,12-14,16,18,26,32H,3-4,10-11,15H2,1-2H3.
What are the key properties of ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate?
ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate has a molecular weight of 554.51 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-1-cyclopropyl-2-[ethylsulfanyl(phenyl)methyl]-5-hydroxy-4-(imidazol-1-ylmethyl)indole-3-carboxylate is sourced from PubChem (CID 67242565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).