methyl 2-(4-bromobenzoyl)-1-methylindole-3-carboxylate

C18H14BrNO3 — CID 1250217

IUPACmethyl 2-(4-bromobenzoyl)-1-methylindole-3-carboxylate
SMILESCOC(=O)c1c(C(=O)c2ccc(Br)cc2)n(C)c2ccccc12
InChIInChI=1S/C18H14BrNO3/c1-20-14-6-4-3-5-13(14)15(18(22)23-2)16(20)17(21)11-7-9-12(19)10-8-11/h3-10H,1-2H3
InChIKeyNDPFAKYCPWWOCS-UHFFFAOYSA-N
MW372.22 g/mol
LogP3.96
Rot. Bonds3

About methyl 2-(4-bromobenzoyl)-1-methylindole-3-carboxylate

methyl 2-(4-bromobenzoyl)-1-methylindole-3-carboxylate (PubChem CID 1250217) has the molecular formula C18H14BrNO3 and a molecular weight of 372.22 g/mol. Its IUPAC name is methyl 2-(4-bromobenzoyl)-1-methylindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-bromobenzoyl)-1-methylindole-3-carboxylate
PubChem CID1250217
Molecular FormulaC18H14BrNO3
Molecular Weight372.22 g/mol
Exact Mass371.02
IUPAC Namemethyl 2-(4-bromobenzoyl)-1-methylindole-3-carboxylate
SMILESCOC(=O)c1c(C(=O)c2ccc(Br)cc2)n(C)c2ccccc12
InChIInChI=1S/C18H14BrNO3/c1-20-14-6-4-3-5-13(14)15(18(22)23-2)16(20)17(21)11-7-9-12(19)10-8-11/h3-10H,1-2H3
InChIKeyNDPFAKYCPWWOCS-UHFFFAOYSA-N
XLogP3.96
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromobenzoyl)-1-methylindole-3-carboxylate?
The IUPAC name of methyl 2-(4-bromobenzoyl)-1-methylindole-3-carboxylate (CID 1250217) is methyl 2-(4-bromobenzoyl)-1-methylindole-3-carboxylate.
What is the SMILES notation for methyl 2-(4-bromobenzoyl)-1-methylindole-3-carboxylate?
The canonical SMILES for methyl 2-(4-bromobenzoyl)-1-methylindole-3-carboxylate is COC(=O)c1c(C(=O)c2ccc(Br)cc2)n(C)c2ccccc12.
What is the InChIKey of methyl 2-(4-bromobenzoyl)-1-methylindole-3-carboxylate?
The InChIKey is NDPFAKYCPWWOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO3/c1-20-14-6-4-3-5-13(14)15(18(22)23-2)16(20)17(21)11-7-9-12(19)10-8-11/h3-10H,1-2H3.
What are the key properties of methyl 2-(4-bromobenzoyl)-1-methylindole-3-carboxylate?
methyl 2-(4-bromobenzoyl)-1-methylindole-3-carboxylate has a molecular weight of 372.22 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromobenzoyl)-1-methylindole-3-carboxylate is sourced from PubChem (CID 1250217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).