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

C14H14ClNO4 — CID 129268980

IUPAC6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)n1c(C(=O)O)cc2ccc(Cl)cc21
InChIInChI=1S/C14H14ClNO4/c1-14(2,3)20-13(19)16-10-7-9(15)5-4-8(10)6-11(16)12(17)18/h4-7H,1-3H3,(H,17,18)
InChIKeyZCPZLUIUZMZTQS-UHFFFAOYSA-N
MW295.72 g/mol
LogP3.78
Rot. Bonds1

About 6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid

6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid (PubChem CID 129268980) has the molecular formula C14H14ClNO4 and a molecular weight of 295.72 g/mol. Its IUPAC name is 6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
PubChem CID129268980
Molecular FormulaC14H14ClNO4
Molecular Weight295.72 g/mol
Exact Mass295.06
IUPAC Name6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)n1c(C(=O)O)cc2ccc(Cl)cc21
InChIInChI=1S/C14H14ClNO4/c1-14(2,3)20-13(19)16-10-7-9(15)5-4-8(10)6-11(16)12(17)18/h4-7H,1-3H3,(H,17,18)
InChIKeyZCPZLUIUZMZTQS-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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Related Compounds

[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]oxyboronic acid
CID 142792895
tert-butyl 6-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate
CID 58215545
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
CID 125449025
tert-butyl 2-carbamoylindole-1-carboxylate
CID 133057328
tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate
CID 155599148
2-O-tert-butyl 1-O-ethyl 5-chloroindole-1,2-dicarboxylate
CID 68508263
4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid
CID 125452113
6-chloro-1-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]indole-2-carboxylic acid
CID 127053023
5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
CID 53403123
tert-butyl 6-methyl-2-phenylindole-1-carboxylate
CID 118481717
tert-butyl 3-(5-chloro-1-methylindol-2-yl)-3-oxopropanoate
CID 91475479
tert-butyl 5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-1-carboxylate
CID 170561081

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid?
The IUPAC name of 6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid (CID 129268980) is 6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid.
What is the SMILES notation for 6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid?
The canonical SMILES for 6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid is CC(C)(C)OC(=O)n1c(C(=O)O)cc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid?
The InChIKey is ZCPZLUIUZMZTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO4/c1-14(2,3)20-13(19)16-10-7-9(15)5-4-8(10)6-11(16)12(17)18/h4-7H,1-3H3,(H,17,18).
What are the key properties of 6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid?
6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-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 6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-2-carboxylic acid is sourced from PubChem (CID 129268980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).