ethyl 5-(2-amino-4-bromo-3-carbamoylphenyl)-1H-indole-2-carboxylate

C18H16BrN3O3 — CID 175498117

IUPACethyl 5-(2-amino-4-bromo-3-carbamoylphenyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3ccc(Br)c(C(N)=O)c3N)ccc2[nH]1
InChIInChI=1S/C18H16BrN3O3/c1-2-25-18(24)14-8-10-7-9(3-6-13(10)22-14)11-4-5-12(19)15(16(11)20)17(21)23/h3-8,22H,2,20H2,1H3,(H2,21,23)
InChIKeyMEDBGEVXLCJWLT-UHFFFAOYSA-N
MW402.25 g/mol
LogP3.46
Rot. Bonds4

About ethyl 5-(2-amino-4-bromo-3-carbamoylphenyl)-1H-indole-2-carboxylate

ethyl 5-(2-amino-4-bromo-3-carbamoylphenyl)-1H-indole-2-carboxylate (PubChem CID 175498117) has the molecular formula C18H16BrN3O3 and a molecular weight of 402.25 g/mol. Its IUPAC name is ethyl 5-(2-amino-4-bromo-3-carbamoylphenyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-amino-4-bromo-3-carbamoylphenyl)-1H-indole-2-carboxylate
PubChem CID175498117
Molecular FormulaC18H16BrN3O3
Molecular Weight402.25 g/mol
Exact Mass401.04
IUPAC Nameethyl 5-(2-amino-4-bromo-3-carbamoylphenyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(-c3ccc(Br)c(C(N)=O)c3N)ccc2[nH]1
InChIInChI=1S/C18H16BrN3O3/c1-2-25-18(24)14-8-10-7-9(3-6-13(10)22-14)11-4-5-12(19)15(16(11)20)17(21)23/h3-8,22H,2,20H2,1H3,(H2,21,23)
InChIKeyMEDBGEVXLCJWLT-UHFFFAOYSA-N
XLogP3.46
TPSA111.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 1,7-dihydropyrrolo[3,2-f]indole-2,6-dicarboxylate
CID 12575837
ethyl 5-(4-cyanophenyl)-1H-indole-2-carboxylate
CID 68700480
ethyl 6-bromo-5-iodo-1H-indole-2-carboxylate
CID 135394278
ethyl 5-tert-butyl-1H-indole-2-carboxylate
CID 4714960
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
ethyl 5-(4-aminophenyl)sulfanyl-1H-indole-2-carboxylate
CID 10247192
ethyl 5-(2-methoxy-8,9-dihydro-7H-benzo[7]annulen-5-yl)-1H-indole-2-carboxylate
CID 177232598
ethyl 5-(3,6-dihydro-2H-pyran-4-yl)-1H-indole-2-carboxylate
CID 164809743
ethyl 5-(2-hydroxyethyl)-1H-indole-2-carboxylate
CID 68691266
ethyl 5-[(dimethylamino)methyl]-1H-indole-2-carboxylate
CID 146012562
ethyl 5-bromo-6-(methanesulfonamido)-1H-indole-2-carboxylate
CID 134448391

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-amino-4-bromo-3-carbamoylphenyl)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-(2-amino-4-bromo-3-carbamoylphenyl)-1H-indole-2-carboxylate (CID 175498117) is ethyl 5-(2-amino-4-bromo-3-carbamoylphenyl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-(2-amino-4-bromo-3-carbamoylphenyl)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-(2-amino-4-bromo-3-carbamoylphenyl)-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(-c3ccc(Br)c(C(N)=O)c3N)ccc2[nH]1.
What is the InChIKey of ethyl 5-(2-amino-4-bromo-3-carbamoylphenyl)-1H-indole-2-carboxylate?
The InChIKey is MEDBGEVXLCJWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O3/c1-2-25-18(24)14-8-10-7-9(3-6-13(10)22-14)11-4-5-12(19)15(16(11)20)17(21)23/h3-8,22H,2,20H2,1H3,(H2,21,23).
What are the key properties of ethyl 5-(2-amino-4-bromo-3-carbamoylphenyl)-1H-indole-2-carboxylate?
ethyl 5-(2-amino-4-bromo-3-carbamoylphenyl)-1H-indole-2-carboxylate has a molecular weight of 402.25 g/mol, XLogP of 3.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-amino-4-bromo-3-carbamoylphenyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 175498117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).