(3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-3-(4-methoxyanilino)-1H-indol-2-one

C18H18N2O4 — CID 57380045

IUPAC(3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-3-(4-methoxyanilino)-1H-indol-2-one
SMILESCOc1ccc(N[C@@]2([C@@H](O)C(C)=O)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C18H18N2O4/c1-11(21)16(22)18(20-12-7-9-13(24-2)10-8-12)14-5-3-4-6-15(14)19-17(18)23/h3-10,16,20,22H,1-2H3,(H,19,23)/t16-,18-/m0/s1
InChIKeyDLHKUERATIPLRH-WMZOPIPTSA-N
MW326.35 g/mol
LogP1.90
Rot. Bonds5

About (3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-3-(4-methoxyanilino)-1H-indol-2-one

(3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-3-(4-methoxyanilino)-1H-indol-2-one (PubChem CID 57380045) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-3-(4-methoxyanilino)-1H-indol-2-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-3-(4-methoxyanilino)-1H-indol-2-one
PubChem CID57380045
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name(3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-3-(4-methoxyanilino)-1H-indol-2-one
SMILESCOc1ccc(N[C@@]2([C@@H](O)C(C)=O)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C18H18N2O4/c1-11(21)16(22)18(20-12-7-9-13(24-2)10-8-12)14-5-3-4-6-15(14)19-17(18)23/h3-10,16,20,22H,1-2H3,(H,19,23)/t16-,18-/m0/s1
InChIKeyDLHKUERATIPLRH-WMZOPIPTSA-N
XLogP1.90
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxyanilino)-3-(2-methylprop-2-enyl)-1H-indol-2-one
CID 46845599
3-but-2-ynyl-3-(4-methoxyanilino)-1H-indol-2-one
CID 46845466
(3R,3'S,5'R)-N-(4-methoxyphenyl)-2-oxo-5'-propan-2-ylspiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 7097418
2'-(4-methoxyanilino)spiro[1H-indole-3,5'-4H-1,3-thiazole]-2-one
CID 132546315
(3R,3'S,5'S)-N-(4-methoxyphenyl)-5'-methyl-2-oxospiro[1H-indole-3,2'-pyrrolidin-1-ium]-3'-carboxamide
CID 7097645
methyl 3-methyl-2-oxo-1H-indole-3-carboxylate
CID 19848647
(2R,5S)-3-(4-methoxyphenyl)-5-methylspiro[1,3-thiazolidine-2,3'-1H-indole]-2',4-dione
CID 902536
(3R)-3-[(E)-5-(4-methoxyphenyl)-5-oxopent-2-enyl]-3-(naphthalen-2-ylmethyl)-1H-indol-2-one
CID 122375786
3-hydroxy-3-(2-hydroxy-5-methoxyphenyl)-1H-indol-2-one
CID 15857499
3-(2-fluoro-5-methoxyphenyl)-3-hydroxy-1H-indol-2-one
CID 163232497
2'-(4-methoxyphenyl)spiro[1H-indole-3,12'-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,15,17,19-octaene]-2,10',14'-trione
CID 101495320
N-(3,3-dimethyl-2-oxo-1H-indol-5-yl)-2-(2-methoxyphenoxy)acetamide
CID 110405753

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-3-(4-methoxyanilino)-1H-indol-2-one?
The IUPAC name of (3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-3-(4-methoxyanilino)-1H-indol-2-one (CID 57380045) is (3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-3-(4-methoxyanilino)-1H-indol-2-one.
What is the SMILES notation for (3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-3-(4-methoxyanilino)-1H-indol-2-one?
The canonical SMILES for (3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-3-(4-methoxyanilino)-1H-indol-2-one is COc1ccc(N[C@@]2([C@@H](O)C(C)=O)C(=O)Nc3ccccc32)cc1.
What is the InChIKey of (3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-3-(4-methoxyanilino)-1H-indol-2-one?
The InChIKey is DLHKUERATIPLRH-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-11(21)16(22)18(20-12-7-9-13(24-2)10-8-12)14-5-3-4-6-15(14)19-17(18)23/h3-10,16,20,22H,1-2H3,(H,19,23)/t16-,18-/m0/s1.
What are the key properties of (3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-3-(4-methoxyanilino)-1H-indol-2-one?
(3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-3-(4-methoxyanilino)-1H-indol-2-one has a molecular weight of 326.35 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-hydroxy-2-oxopropyl]-3-(4-methoxyanilino)-1H-indol-2-one is sourced from PubChem (CID 57380045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).