2-methylpropyl 5-chloro-2-hydroxyindole-1-carboxylate

C13H14ClNO3 — CID 57169187

IUPAC2-methylpropyl 5-chloro-2-hydroxyindole-1-carboxylate
SMILESCC(C)COC(=O)n1c(O)cc2cc(Cl)ccc21
InChIInChI=1S/C13H14ClNO3/c1-8(2)7-18-13(17)15-11-4-3-10(14)5-9(11)6-12(15)16/h3-6,8,16H,7H2,1-2H3
InChIKeyCUBJJLILHYBQRQ-UHFFFAOYSA-N
MW267.71 g/mol
LogP3.64
Rot. Bonds2

About 2-methylpropyl 5-chloro-2-hydroxyindole-1-carboxylate

2-methylpropyl 5-chloro-2-hydroxyindole-1-carboxylate (PubChem CID 57169187) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 2-methylpropyl 5-chloro-2-hydroxyindole-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 5-chloro-2-hydroxyindole-1-carboxylate
PubChem CID57169187
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name2-methylpropyl 5-chloro-2-hydroxyindole-1-carboxylate
SMILESCC(C)COC(=O)n1c(O)cc2cc(Cl)ccc21
InChIInChI=1S/C13H14ClNO3/c1-8(2)7-18-13(17)15-11-4-3-10(14)5-9(11)6-12(15)16/h3-6,8,16H,7H2,1-2H3
InChIKeyCUBJJLILHYBQRQ-UHFFFAOYSA-N
XLogP3.64
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-tert-butyl 1-O-ethyl 5-chloroindole-1,2-dicarboxylate
CID 68508263
2-chloroethyl 5-chloro-2-(2-chloroethoxycarbonyloxy)indole-1-carboxylate
CID 67701648
2-methylpropyl 6-bromo-2-methylbenzimidazole-1-carboxylate
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2-methylpropyl 2-(2,4-dichloroanilino)-4,5-dihydroimidazole-1-carboxylate
CID 54425824
1-(5-chloro-2-phenylindol-1-yl)ethanone
CID 14493114
2-(5-chloro-1-propan-2-ylindol-2-yl)acetic acid
CID 117121626
2-(bromomethyl)-5-chloroindole-1-carboxylic acid
CID 70112437
1-(5-chloro-1-ethylindol-2-yl)ethanone
CID 117121607
2-methylpropyl 5-bromo-4-fluoro-2-methylbenzimidazole-1-carboxylate
CID 68777136
2-(5-chloroindol-1-yl)-N-(2-methylpropyl)acetamide
CID 39349235
methyl 2-amino-2-(5-chloro-1-ethylindol-2-yl)acetate
CID 115072130
3-(5-chloroindol-1-yl)-2-methylpropanamide
CID 116623102

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-chloro-2-hydroxyindole-1-carboxylate?
The IUPAC name of 2-methylpropyl 5-chloro-2-hydroxyindole-1-carboxylate (CID 57169187) is 2-methylpropyl 5-chloro-2-hydroxyindole-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 5-chloro-2-hydroxyindole-1-carboxylate?
The canonical SMILES for 2-methylpropyl 5-chloro-2-hydroxyindole-1-carboxylate is CC(C)COC(=O)n1c(O)cc2cc(Cl)ccc21.
What is the InChIKey of 2-methylpropyl 5-chloro-2-hydroxyindole-1-carboxylate?
The InChIKey is CUBJJLILHYBQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-8(2)7-18-13(17)15-11-4-3-10(14)5-9(11)6-12(15)16/h3-6,8,16H,7H2,1-2H3.
What are the key properties of 2-methylpropyl 5-chloro-2-hydroxyindole-1-carboxylate?
2-methylpropyl 5-chloro-2-hydroxyindole-1-carboxylate has a molecular weight of 267.71 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-chloro-2-hydroxyindole-1-carboxylate is sourced from PubChem (CID 57169187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).