(2R)-3-(5-chloro-1H-indol-2-yl)-2-methylpropanoic acid

C12H12ClNO2 — CID 96820552

IUPAC(2R)-3-(5-chloro-1H-indol-2-yl)-2-methylpropanoic acid
SMILESC[C@H](Cc1cc2cc(Cl)ccc2[nH]1)C(=O)O
InChIInChI=1S/C12H12ClNO2/c1-7(12(15)16)4-10-6-8-5-9(13)2-3-11(8)14-10/h2-3,5-7,14H,4H2,1H3,(H,15,16)/t7-/m1/s1
InChIKeyBNUHXWZJZWKBBZ-SSDOTTSWSA-N
MW237.69 g/mol
LogP3.08
Rot. Bonds3

About (2R)-3-(5-chloro-1H-indol-2-yl)-2-methylpropanoic acid

(2R)-3-(5-chloro-1H-indol-2-yl)-2-methylpropanoic acid (PubChem CID 96820552) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is (2R)-3-(5-chloro-1H-indol-2-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-(5-chloro-1H-indol-2-yl)-2-methylpropanoic acid
PubChem CID96820552
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name(2R)-3-(5-chloro-1H-indol-2-yl)-2-methylpropanoic acid
SMILESC[C@H](Cc1cc2cc(Cl)ccc2[nH]1)C(=O)O
InChIInChI=1S/C12H12ClNO2/c1-7(12(15)16)4-10-6-8-5-9(13)2-3-11(8)14-10/h2-3,5-7,14H,4H2,1H3,(H,15,16)/t7-/m1/s1
InChIKeyBNUHXWZJZWKBBZ-SSDOTTSWSA-N
XLogP3.08
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

3-(1H-indol-2-yl)-2-methylpropanoic acid
CID 22476899
(2S)-2-[(5-chloro-1H-indol-2-yl)methyl]-4-oxo-5-phenoxyhexanoic acid
CID 158508108
5-chloro-2-(propan-2-yloxymethyl)-1H-indole
CID 117176868
2-(bromomethyl)-5-chloro-1H-indole
CID 119086448
3-(5-chloro-2-fluorophenyl)-2-methylpropanoic acid
CID 83402731
5-chloro-1H-indole-2-carboxylic acid;ethane
CID 143173847
3-(6-chloroquinolin-2-yl)-2-methylpropanoic acid
CID 82244797
3-(4-chloro-2-hydroxyphenyl)-2-methylpropanoic acid
CID 131365879
5-chloro-2-(ethoxymethyl)-1H-indole
CID 117176866
5-chloro-N-(1-hydroxypropan-2-yl)-1H-indole-2-carboxamide
CID 78856647
(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid
CID 10809326
3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxypentanoic acid
CID 20627086

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(5-chloro-1H-indol-2-yl)-2-methylpropanoic acid?
The IUPAC name of (2R)-3-(5-chloro-1H-indol-2-yl)-2-methylpropanoic acid (CID 96820552) is (2R)-3-(5-chloro-1H-indol-2-yl)-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-(5-chloro-1H-indol-2-yl)-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-(5-chloro-1H-indol-2-yl)-2-methylpropanoic acid is C[C@H](Cc1cc2cc(Cl)ccc2[nH]1)C(=O)O.
What is the InChIKey of (2R)-3-(5-chloro-1H-indol-2-yl)-2-methylpropanoic acid?
The InChIKey is BNUHXWZJZWKBBZ-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-7(12(15)16)4-10-6-8-5-9(13)2-3-11(8)14-10/h2-3,5-7,14H,4H2,1H3,(H,15,16)/t7-/m1/s1.
What are the key properties of (2R)-3-(5-chloro-1H-indol-2-yl)-2-methylpropanoic acid?
(2R)-3-(5-chloro-1H-indol-2-yl)-2-methylpropanoic acid has a molecular weight of 237.69 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(5-chloro-1H-indol-2-yl)-2-methylpropanoic acid is sourced from PubChem (CID 96820552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).