(2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2-(2-hydroxyphenyl)butanoic acid

C19H17ClN2O4 — CID 70029552

IUPAC(2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2-(2-hydroxyphenyl)butanoic acid
SMILESCC[C@](NC(=O)c1cc2cc(Cl)ccc2[nH]1)(C(=O)O)c1ccccc1O
InChIInChI=1S/C19H17ClN2O4/c1-2-19(18(25)26,13-5-3-4-6-16(13)23)22-17(24)15-10-11-9-12(20)7-8-14(11)21-15/h3-10,21,23H,2H2,1H3,(H,22,24)(H,25,26)/t19-/m1/s1
InChIKeyXROYMRYZKIZKDO-LJQANCHMSA-N
MW372.81 g/mol
LogP3.65
Rot. Bonds5

About (2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2-(2-hydroxyphenyl)butanoic acid

(2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2-(2-hydroxyphenyl)butanoic acid (PubChem CID 70029552) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is (2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2-(2-hydroxyphenyl)butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2-(2-hydroxyphenyl)butanoic acid
PubChem CID70029552
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC Name(2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2-(2-hydroxyphenyl)butanoic acid
SMILESCC[C@](NC(=O)c1cc2cc(Cl)ccc2[nH]1)(C(=O)O)c1ccccc1O
InChIInChI=1S/C19H17ClN2O4/c1-2-19(18(25)26,13-5-3-4-6-16(13)23)22-17(24)15-10-11-9-12(20)7-8-14(11)21-15/h3-10,21,23H,2H2,1H3,(H,22,24)(H,25,26)/t19-/m1/s1
InChIKeyXROYMRYZKIZKDO-LJQANCHMSA-N
XLogP3.65
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-(2-phenylpropan-2-yl)-1H-indole-2-carboxamide
CID 118425264
N-(1-amino-2-hydroxy-1-oxo-4-phenylbutan-2-yl)-5-chloro-1H-indole-2-carboxamide
CID 22593878
5-chloro-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide
CID 7323927
5-chloro-1H-indole-2-carboxylic acid;ethane
CID 143173847
3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxypentanoic acid
CID 20627086
5-chloro-N-(1-hydroxypropan-2-yl)-1H-indole-2-carboxamide
CID 78856647
1-(5-chloro-1H-indol-2-yl)heptan-1-one
CID 66777278
5-chloro-N-[4-(diethylamino)phenyl]-1H-indole-2-carboxamide
CID 113207245
5-chloro-N'-(2-phenylbenzoyl)-1H-indole-2-carbohydrazide
CID 10293735
(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid
CID 10809326
5-chloro-N-(3-methoxypropyl)-1H-indole-2-carboxamide
CID 4897321
5-chloro-N-(5-chloro-2-methoxyphenyl)-1H-indole-2-carboxamide
CID 113207229

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2-(2-hydroxyphenyl)butanoic acid?
The IUPAC name of (2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2-(2-hydroxyphenyl)butanoic acid (CID 70029552) is (2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2-(2-hydroxyphenyl)butanoic acid.
What is the SMILES notation for (2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2-(2-hydroxyphenyl)butanoic acid?
The canonical SMILES for (2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2-(2-hydroxyphenyl)butanoic acid is CC[C@](NC(=O)c1cc2cc(Cl)ccc2[nH]1)(C(=O)O)c1ccccc1O.
What is the InChIKey of (2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2-(2-hydroxyphenyl)butanoic acid?
The InChIKey is XROYMRYZKIZKDO-LJQANCHMSA-N. The full InChI is InChI=1S/C19H17ClN2O4/c1-2-19(18(25)26,13-5-3-4-6-16(13)23)22-17(24)15-10-11-9-12(20)7-8-14(11)21-15/h3-10,21,23H,2H2,1H3,(H,22,24)(H,25,26)/t19-/m1/s1.
What are the key properties of (2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2-(2-hydroxyphenyl)butanoic acid?
(2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2-(2-hydroxyphenyl)butanoic acid has a molecular weight of 372.81 g/mol, XLogP of 3.65, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2-(2-hydroxyphenyl)butanoic acid is sourced from PubChem (CID 70029552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).