ethyl 6-bromo-1-cyclopropyl-2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate

C28H33BrN2O6S — CID 59820740

IUPACethyl 6-bromo-1-cyclopropyl-2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccc(OC)c(OC)c2)n(C2CC2)c2cc(Br)c(O)c(CN3CCOCC3)c12
InChIInChI=1S/C28H33BrN2O6S/c1-4-37-28(33)26-22(16-38-18-7-8-23(34-2)24(13-18)35-3)31(17-5-6-17)21-14-20(29)27(32)19(25(21)26)15-30-9-11-36-12-10-30/h7-8,13-14,17,32H,4-6,9-12,15-16H2,1-3H3
InChIKeyJHSWBGGYOLDREB-UHFFFAOYSA-N
MW605.55 g/mol
LogP5.76
Rot. Bonds10

About ethyl 6-bromo-1-cyclopropyl-2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate

ethyl 6-bromo-1-cyclopropyl-2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate (PubChem CID 59820740) has the molecular formula C28H33BrN2O6S and a molecular weight of 605.55 g/mol. Its IUPAC name is ethyl 6-bromo-1-cyclopropyl-2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-1-cyclopropyl-2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate
PubChem CID59820740
Molecular FormulaC28H33BrN2O6S
Molecular Weight605.55 g/mol
Exact Mass604.12
IUPAC Nameethyl 6-bromo-1-cyclopropyl-2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(CSc2ccc(OC)c(OC)c2)n(C2CC2)c2cc(Br)c(O)c(CN3CCOCC3)c12
InChIInChI=1S/C28H33BrN2O6S/c1-4-37-28(33)26-22(16-38-18-7-8-23(34-2)24(13-18)35-3)31(17-5-6-17)21-14-20(29)27(32)19(25(21)26)15-30-9-11-36-12-10-30/h7-8,13-14,17,32H,4-6,9-12,15-16H2,1-3H3
InChIKeyJHSWBGGYOLDREB-UHFFFAOYSA-N
XLogP5.76
TPSA82.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.55
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-1-cyclopropyl-2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate (CID 59820740) is ethyl 6-bromo-1-cyclopropyl-2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-1-cyclopropyl-2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-1-cyclopropyl-2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate is CCOC(=O)c1c(CSc2ccc(OC)c(OC)c2)n(C2CC2)c2cc(Br)c(O)c(CN3CCOCC3)c12.
What is the InChIKey of ethyl 6-bromo-1-cyclopropyl-2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate?
The InChIKey is JHSWBGGYOLDREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrN2O6S/c1-4-37-28(33)26-22(16-38-18-7-8-23(34-2)24(13-18)35-3)31(17-5-6-17)21-14-20(29)27(32)19(25(21)26)15-30-9-11-36-12-10-30/h7-8,13-14,17,32H,4-6,9-12,15-16H2,1-3H3.
What are the key properties of ethyl 6-bromo-1-cyclopropyl-2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate?
ethyl 6-bromo-1-cyclopropyl-2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate has a molecular weight of 605.55 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-1-cyclopropyl-2-[(3,4-dimethoxyphenyl)sulfanylmethyl]-5-hydroxy-4-(morpholin-4-ylmethyl)indole-3-carboxylate is sourced from PubChem (CID 59820740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).