3-bromo-5-[(2-methylpropan-2-yl)oxycarbonyl]indole-1-carboxylic acid

C14H14BrNO4 — CID 90817925

IUPAC3-bromo-5-[(2-methylpropan-2-yl)oxycarbonyl]indole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccc2c(c1)c(Br)cn2C(=O)O
InChIInChI=1S/C14H14BrNO4/c1-14(2,3)20-12(17)8-4-5-11-9(6-8)10(15)7-16(11)13(18)19/h4-7H,1-3H3,(H,18,19)
InChIKeyHJGQDBBVVOTSOR-UHFFFAOYSA-N
MW340.17 g/mol
LogP3.89
Rot. Bonds1

About 3-bromo-5-[(2-methylpropan-2-yl)oxycarbonyl]indole-1-carboxylic acid

3-bromo-5-[(2-methylpropan-2-yl)oxycarbonyl]indole-1-carboxylic acid (PubChem CID 90817925) has the molecular formula C14H14BrNO4 and a molecular weight of 340.17 g/mol. Its IUPAC name is 3-bromo-5-[(2-methylpropan-2-yl)oxycarbonyl]indole-1-carboxylic acid.

Molecular Properties

Compound Name3-bromo-5-[(2-methylpropan-2-yl)oxycarbonyl]indole-1-carboxylic acid
PubChem CID90817925
Molecular FormulaC14H14BrNO4
Molecular Weight340.17 g/mol
Exact Mass339.01
IUPAC Name3-bromo-5-[(2-methylpropan-2-yl)oxycarbonyl]indole-1-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccc2c(c1)c(Br)cn2C(=O)O
InChIInChI=1S/C14H14BrNO4/c1-14(2,3)20-12(17)8-4-5-11-9(6-8)10(15)7-16(11)13(18)19/h4-7H,1-3H3,(H,18,19)
InChIKeyHJGQDBBVVOTSOR-UHFFFAOYSA-N
XLogP3.89
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.17
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-acetyloxy-3-bromoindole-1-carboxylate
CID 166107029
2-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-yl]propanoic acid
CID 142479070
tert-butyl 3-bromo-4-formylbenzoate
CID 86076284
tert-butyl 3-bromo-4-(trifluoromethyl)benzoate
CID 155289042
6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid
CID 23021695
tert-butyl 4-bromo-3-ethoxybenzoate
CID 146034938
3-(2-cyanopropan-2-yl)indole-1,5-dicarboxylic acid
CID 91392327
methyl 3-bromo-1-(2,2,2-trifluoroethyl)indole-5-carboxylate
CID 154814756
tert-butyl 4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 138756988
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 3,5-dibromo-4-methylbenzoate
CID 118703544
tert-butyl 5-carbamoyl-3-iodoindole-1-carboxylate
CID 67960127

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(2-methylpropan-2-yl)oxycarbonyl]indole-1-carboxylic acid?
The IUPAC name of 3-bromo-5-[(2-methylpropan-2-yl)oxycarbonyl]indole-1-carboxylic acid (CID 90817925) is 3-bromo-5-[(2-methylpropan-2-yl)oxycarbonyl]indole-1-carboxylic acid.
What is the SMILES notation for 3-bromo-5-[(2-methylpropan-2-yl)oxycarbonyl]indole-1-carboxylic acid?
The canonical SMILES for 3-bromo-5-[(2-methylpropan-2-yl)oxycarbonyl]indole-1-carboxylic acid is CC(C)(C)OC(=O)c1ccc2c(c1)c(Br)cn2C(=O)O.
What is the InChIKey of 3-bromo-5-[(2-methylpropan-2-yl)oxycarbonyl]indole-1-carboxylic acid?
The InChIKey is HJGQDBBVVOTSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4/c1-14(2,3)20-12(17)8-4-5-11-9(6-8)10(15)7-16(11)13(18)19/h4-7H,1-3H3,(H,18,19).
What are the key properties of 3-bromo-5-[(2-methylpropan-2-yl)oxycarbonyl]indole-1-carboxylic acid?
3-bromo-5-[(2-methylpropan-2-yl)oxycarbonyl]indole-1-carboxylic acid has a molecular weight of 340.17 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(2-methylpropan-2-yl)oxycarbonyl]indole-1-carboxylic acid is sourced from PubChem (CID 90817925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).