methyl 3-(4-bromophenyl)-6-methoxy-1H-indole-2-carboxylate

C17H14BrNO3 — CID 155552412

IUPACmethyl 3-(4-bromophenyl)-6-methoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(OC)ccc2c1-c1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO3/c1-21-12-7-8-13-14(9-12)19-16(17(20)22-2)15(13)10-3-5-11(18)6-4-10/h3-9,19H,1-2H3
InChIKeyYXPUGXJBXCKHHH-UHFFFAOYSA-N
MW360.21 g/mol
LogP4.39
Rot. Bonds3

About methyl 3-(4-bromophenyl)-6-methoxy-1H-indole-2-carboxylate

methyl 3-(4-bromophenyl)-6-methoxy-1H-indole-2-carboxylate (PubChem CID 155552412) has the molecular formula C17H14BrNO3 and a molecular weight of 360.21 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-6-methoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-6-methoxy-1H-indole-2-carboxylate
PubChem CID155552412
Molecular FormulaC17H14BrNO3
Molecular Weight360.21 g/mol
Exact Mass359.02
IUPAC Namemethyl 3-(4-bromophenyl)-6-methoxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(OC)ccc2c1-c1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO3/c1-21-12-7-8-13-14(9-12)19-16(17(20)22-2)15(13)10-3-5-11(18)6-4-10/h3-9,19H,1-2H3
InChIKeyYXPUGXJBXCKHHH-UHFFFAOYSA-N
XLogP4.39
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenyl)-6-methoxy-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-(4-bromophenyl)-6-methoxy-1H-indole-2-carboxylate (CID 155552412) is methyl 3-(4-bromophenyl)-6-methoxy-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-6-methoxy-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-(4-bromophenyl)-6-methoxy-1H-indole-2-carboxylate is COC(=O)c1[nH]c2cc(OC)ccc2c1-c1ccc(Br)cc1.
What is the InChIKey of methyl 3-(4-bromophenyl)-6-methoxy-1H-indole-2-carboxylate?
The InChIKey is YXPUGXJBXCKHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO3/c1-21-12-7-8-13-14(9-12)19-16(17(20)22-2)15(13)10-3-5-11(18)6-4-10/h3-9,19H,1-2H3.
What are the key properties of methyl 3-(4-bromophenyl)-6-methoxy-1H-indole-2-carboxylate?
methyl 3-(4-bromophenyl)-6-methoxy-1H-indole-2-carboxylate has a molecular weight of 360.21 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)-6-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 155552412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).