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

C14H14ClNO4 — CID 53403123

IUPAC5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)n1cc(C(=O)O)c2cc(Cl)ccc21
InChIInChI=1S/C14H14ClNO4/c1-14(2,3)20-13(19)16-7-10(12(17)18)9-6-8(15)4-5-11(9)16/h4-7H,1-3H3,(H,17,18)
InChIKeyQEFRULVJYYGTQL-UHFFFAOYSA-N
MW295.72 g/mol
LogP3.78
Rot. Bonds1

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

5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid (PubChem CID 53403123) has the molecular formula C14H14ClNO4 and a molecular weight of 295.72 g/mol. Its IUPAC name is 5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
PubChem CID53403123
Molecular FormulaC14H14ClNO4
Molecular Weight295.72 g/mol
Exact Mass295.06
IUPAC Name5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
SMILESCC(C)(C)OC(=O)n1cc(C(=O)O)c2cc(Cl)ccc21
InChIInChI=1S/C14H14ClNO4/c1-14(2,3)20-13(19)16-7-10(12(17)18)9-6-8(15)4-5-11(9)16/h4-7H,1-3H3,(H,17,18)
InChIKeyQEFRULVJYYGTQL-UHFFFAOYSA-N
XLogP3.78
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid?
The IUPAC name of 5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid (CID 53403123) is 5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid.
What is the SMILES notation for 5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid?
The canonical SMILES for 5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid is CC(C)(C)OC(=O)n1cc(C(=O)O)c2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid?
The InChIKey is QEFRULVJYYGTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO4/c1-14(2,3)20-13(19)16-7-10(12(17)18)9-6-8(15)4-5-11(9)16/h4-7H,1-3H3,(H,17,18).
What are the key properties of 5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid?
5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid has a molecular weight of 295.72 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid is sourced from PubChem (CID 53403123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).