ethyl 6-bromo-5-hydroxy-4-(methoxycarbonylamino)-2-methyl-1-phenylindole-3-carboxylate

C20H19BrN2O5 — CID 1040352

IUPACethyl 6-bromo-5-hydroxy-4-(methoxycarbonylamino)-2-methyl-1-phenylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c(O)c(NC(=O)OC)c12
InChIInChI=1S/C20H19BrN2O5/c1-4-28-19(25)15-11(2)23(12-8-6-5-7-9-12)14-10-13(21)18(24)17(16(14)15)22-20(26)27-3/h5-10,24H,4H2,1-3H3,(H,22,26)
InChIKeyABEOTFAZXJFDSC-UHFFFAOYSA-N
MW447.29 g/mol
LogP4.76
Rot. Bonds4

About ethyl 6-bromo-5-hydroxy-4-(methoxycarbonylamino)-2-methyl-1-phenylindole-3-carboxylate

ethyl 6-bromo-5-hydroxy-4-(methoxycarbonylamino)-2-methyl-1-phenylindole-3-carboxylate (PubChem CID 1040352) has the molecular formula C20H19BrN2O5 and a molecular weight of 447.29 g/mol. Its IUPAC name is ethyl 6-bromo-5-hydroxy-4-(methoxycarbonylamino)-2-methyl-1-phenylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5-hydroxy-4-(methoxycarbonylamino)-2-methyl-1-phenylindole-3-carboxylate
PubChem CID1040352
Molecular FormulaC20H19BrN2O5
Molecular Weight447.29 g/mol
Exact Mass446.05
IUPAC Nameethyl 6-bromo-5-hydroxy-4-(methoxycarbonylamino)-2-methyl-1-phenylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c(O)c(NC(=O)OC)c12
InChIInChI=1S/C20H19BrN2O5/c1-4-28-19(25)15-11(2)23(12-8-6-5-7-9-12)14-10-13(21)18(24)17(16(14)15)22-20(26)27-3/h5-10,24H,4H2,1-3H3,(H,22,26)
InChIKeyABEOTFAZXJFDSC-UHFFFAOYSA-N
XLogP4.76
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze ethyl 6-bromo-5-hydroxy-4-(methoxycarbonylamino)-2-methyl-1-phenylindole-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-5-hydroxy-2-methyl-1-phenyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 1253698
ethyl 6-bromo-1-(3-chlorophenyl)-5-hydroxy-2-methyl-4-phenyldiazenylindole-3-carboxylate
CID 135539117
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
diethyl 3,4-dihydroxy-1-phenylpyrrole-2,5-dicarboxylate
CID 2801528
diethyl 1-(4-bromophenyl)-2-methyl-5-phenylpyrrole-3,4-dicarboxylate
CID 11525344
ethyl 4-hydroxy-2-methyl-5-nitroso-1-phenylbenzo[g]indole-3-carboxylate
CID 15420181
ethyl 2-methyl-5-(2-methylbenzoyl)oxy-1-phenylindole-3-carboxylate
CID 3931042
(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methyl-2-phenylindol-4-yl)methanesulfonic acid
CID 87437248
ethyl 1-(4-methoxyphenyl)-2-methyl-5-(2-phenoxyethoxy)indole-3-carboxylate
CID 2076757
ethyl 1-(4-methoxyphenyl)-2,5-dimethyl-4-phenylpyrrole-3-carboxylate
CID 102185323
ethyl 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylate
CID 748686

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-5-hydroxy-4-(methoxycarbonylamino)-2-methyl-1-phenylindole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-5-hydroxy-4-(methoxycarbonylamino)-2-methyl-1-phenylindole-3-carboxylate (CID 1040352) is ethyl 6-bromo-5-hydroxy-4-(methoxycarbonylamino)-2-methyl-1-phenylindole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5-hydroxy-4-(methoxycarbonylamino)-2-methyl-1-phenylindole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-5-hydroxy-4-(methoxycarbonylamino)-2-methyl-1-phenylindole-3-carboxylate is CCOC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c(O)c(NC(=O)OC)c12.
What is the InChIKey of ethyl 6-bromo-5-hydroxy-4-(methoxycarbonylamino)-2-methyl-1-phenylindole-3-carboxylate?
The InChIKey is ABEOTFAZXJFDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O5/c1-4-28-19(25)15-11(2)23(12-8-6-5-7-9-12)14-10-13(21)18(24)17(16(14)15)22-20(26)27-3/h5-10,24H,4H2,1-3H3,(H,22,26).
What are the key properties of ethyl 6-bromo-5-hydroxy-4-(methoxycarbonylamino)-2-methyl-1-phenylindole-3-carboxylate?
ethyl 6-bromo-5-hydroxy-4-(methoxycarbonylamino)-2-methyl-1-phenylindole-3-carboxylate has a molecular weight of 447.29 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-5-hydroxy-4-(methoxycarbonylamino)-2-methyl-1-phenylindole-3-carboxylate is sourced from PubChem (CID 1040352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).