ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-propan-2-yl-2-[(4-propan-2-ylphenyl)-sulfanylmethyl]indole-3-carboxylate

C27H35BrN2O3S — CID 87322103

IUPACethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-propan-2-yl-2-[(4-propan-2-ylphenyl)-sulfanylmethyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(C(S)c2ccc(C(C)C)cc2)n(C(C)C)c2cc(Br)c(O)c(CN(C)C)c12
InChIInChI=1S/C27H35BrN2O3S/c1-8-33-27(32)23-22-19(14-29(6)7)25(31)20(28)13-21(22)30(16(4)5)24(23)26(34)18-11-9-17(10-12-18)15(2)3/h9-13,15-16,26,31,34H,8,14H2,1-7H3
InChIKeySKMRQCBOEVTSIZ-UHFFFAOYSA-N
MW547.56 g/mol
LogP7.07
Rot. Bonds8

About ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-propan-2-yl-2-[(4-propan-2-ylphenyl)-sulfanylmethyl]indole-3-carboxylate

ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-propan-2-yl-2-[(4-propan-2-ylphenyl)-sulfanylmethyl]indole-3-carboxylate (PubChem CID 87322103) has the molecular formula C27H35BrN2O3S and a molecular weight of 547.56 g/mol. Its IUPAC name is ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-propan-2-yl-2-[(4-propan-2-ylphenyl)-sulfanylmethyl]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-propan-2-yl-2-[(4-propan-2-ylphenyl)-sulfanylmethyl]indole-3-carboxylate
PubChem CID87322103
Molecular FormulaC27H35BrN2O3S
Molecular Weight547.56 g/mol
Exact Mass546.16
IUPAC Nameethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-propan-2-yl-2-[(4-propan-2-ylphenyl)-sulfanylmethyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(C(S)c2ccc(C(C)C)cc2)n(C(C)C)c2cc(Br)c(O)c(CN(C)C)c12
InChIInChI=1S/C27H35BrN2O3S/c1-8-33-27(32)23-22-19(14-29(6)7)25(31)20(28)13-21(22)30(16(4)5)24(23)26(34)18-11-9-17(10-12-18)15(2)3/h9-13,15-16,26,31,34H,8,14H2,1-7H3
InChIKeySKMRQCBOEVTSIZ-UHFFFAOYSA-N
XLogP7.07
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.56
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-propan-2-yl-2-[(4-propan-2-ylphenyl)-sulfanylmethyl]indole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-propan-2-yl-2-[(4-propan-2-ylphenyl)-sulfanylmethyl]indole-3-carboxylate (CID 87322103) is ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-propan-2-yl-2-[(4-propan-2-ylphenyl)-sulfanylmethyl]indole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-propan-2-yl-2-[(4-propan-2-ylphenyl)-sulfanylmethyl]indole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-propan-2-yl-2-[(4-propan-2-ylphenyl)-sulfanylmethyl]indole-3-carboxylate is CCOC(=O)c1c(C(S)c2ccc(C(C)C)cc2)n(C(C)C)c2cc(Br)c(O)c(CN(C)C)c12.
What is the InChIKey of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-propan-2-yl-2-[(4-propan-2-ylphenyl)-sulfanylmethyl]indole-3-carboxylate?
The InChIKey is SKMRQCBOEVTSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BrN2O3S/c1-8-33-27(32)23-22-19(14-29(6)7)25(31)20(28)13-21(22)30(16(4)5)24(23)26(34)18-11-9-17(10-12-18)15(2)3/h9-13,15-16,26,31,34H,8,14H2,1-7H3.
What are the key properties of ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-propan-2-yl-2-[(4-propan-2-ylphenyl)-sulfanylmethyl]indole-3-carboxylate?
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-propan-2-yl-2-[(4-propan-2-ylphenyl)-sulfanylmethyl]indole-3-carboxylate has a molecular weight of 547.56 g/mol, XLogP of 7.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-propan-2-yl-2-[(4-propan-2-ylphenyl)-sulfanylmethyl]indole-3-carboxylate is sourced from PubChem (CID 87322103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).