1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid

C22H20N2O4 — CID 157464162

IUPAC1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(C(=O)O)c3ccccc32)cc1C
InChIInChI=1S/C22H20N2O4/c1-14-10-15(8-9-18(14)23-3)11-20(25)22(2,28)13-24-12-17(21(26)27)16-6-4-5-7-19(16)24/h4-10,12,28H,11,13H2,1-2H3,(H,26,27)/t22-/m0/s1
InChIKeyXOVPTPFEJVIWBS-QFIPXVFZSA-N
MW376.41 g/mol
LogP3.76
Rot. Bonds6

About 1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid

1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid (PubChem CID 157464162) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid
PubChem CID157464162
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(C(=O)O)c3ccccc32)cc1C
InChIInChI=1S/C22H20N2O4/c1-14-10-15(8-9-18(14)23-3)11-20(25)22(2,28)13-24-12-17(21(26)27)16-6-4-5-7-19(16)24/h4-10,12,28H,11,13H2,1-2H3,(H,26,27)/t22-/m0/s1
InChIKeyXOVPTPFEJVIWBS-QFIPXVFZSA-N
XLogP3.76
TPSA83.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylindol-1-yl)butan-2-one
CID 157464161
(3S)-4-(3,5-difluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one
CID 157103259
(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
CID 147503383
(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one
CID 158467360
(3S)-4-(5-chloroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3R)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-4-(5-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-4-(5-methoxyindol-1-yl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-nitroindol-1-yl)butan-2-one;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-5-carbonitrile;1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid
CID 159918388
(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one)
CID 158783441
(3S)-4-carbazol-9-yl-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one;(3S)-4-(3-fluoro-6-methylcarbazol-9-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;bis((3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(3-methylcarbazol-9-yl)butan-2-one);methane
CID 161442930
(3S)-4-(4-aminopyrazol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;N-[1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]pyrazol-4-yl]acetamide
CID 158657630
1-[(4-fluoro-2-methylphenyl)methyl]indole-3-carboxylic acid
CID 114346298
(3S)-4-(6-fluoroindol-1-yl)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methylbutan-2-one;(3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(4-methylindol-1-yl)butan-2-one;tris((3S)-3-hydroxy-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one);(3S)-3-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutoxy]-1-(4-isocyano-3-methylphenyl)-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylindol-1-yl)butan-2-one
CID 159897645
(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methylbenzimidazol-1-yl)butan-2-one
CID 157133970
(3S)-1-(3-chloro-4-isocyanophenyl)-4-(3-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(6-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-4-(7-fluoroindol-1-yl)-3-hydroxy-3-methylbutan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(4-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methylindol-1-yl)butan-2-one;(3S)-1-(3-chloro-4-isocyanophenyl)-3-hydroxy-3-methyl-4-(5-methyl-3-phenylindol-1-yl)butan-2-one
CID 157403075

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid?
The IUPAC name of 1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid (CID 157464162) is 1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)Cn2cc(C(=O)O)c3ccccc32)cc1C.
What is the InChIKey of 1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid?
The InChIKey is XOVPTPFEJVIWBS-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-14-10-15(8-9-18(14)23-3)11-20(25)22(2,28)13-24-12-17(21(26)27)16-6-4-5-7-19(16)24/h4-10,12,28H,11,13H2,1-2H3,(H,26,27)/t22-/m0/s1.
What are the key properties of 1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid?
1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid has a molecular weight of 376.41 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-hydroxy-4-(4-isocyano-3-methylphenyl)-2-methyl-3-oxobutyl]indole-3-carboxylic acid is sourced from PubChem (CID 157464162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).