[2-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]-2-hydroxyethyl] acetate

C22H27N3O5 — CID 141365885

IUPAC[2-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]-2-hydroxyethyl] acetate
SMILESCC(=O)OCC(O)Nc1cc(-n2cc(C)c3c2CC(C)(C)CC3=O)ccc1C(N)=O
InChIInChI=1S/C22H27N3O5/c1-12-10-25(17-8-22(3,4)9-18(27)20(12)17)14-5-6-15(21(23)29)16(7-14)24-19(28)11-30-13(2)26/h5-7,10,19,24,28H,8-9,11H2,1-4H3,(H2,23,29)
InChIKeyDZLCHQNHBPHRIU-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.33
Rot. Bonds6

About [2-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]-2-hydroxyethyl] acetate

[2-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]-2-hydroxyethyl] acetate (PubChem CID 141365885) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is [2-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]-2-hydroxyethyl] acetate.

Molecular Properties

Compound Name[2-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]-2-hydroxyethyl] acetate
PubChem CID141365885
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name[2-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]-2-hydroxyethyl] acetate
SMILESCC(=O)OCC(O)Nc1cc(-n2cc(C)c3c2CC(C)(C)CC3=O)ccc1C(N)=O
InChIInChI=1S/C22H27N3O5/c1-12-10-25(17-8-22(3,4)9-18(27)20(12)17)14-5-6-15(21(23)29)16(7-14)24-19(28)11-30-13(2)26/h5-7,10,19,24,28H,8-9,11H2,1-4H3,(H2,23,29)
InChIKeyDZLCHQNHBPHRIU-UHFFFAOYSA-N
XLogP2.33
TPSA123.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] acetate
CID 66952698
[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate
CID 11854436
2-(oxan-2-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 66952603
2-(3-methoxypropyl)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 58139456
2-tert-butyl-4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]piperidine-1-carboxylic acid
CID 130194267
2-bromo-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile;2-[(4-hydroxycyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
CID 159882915
2-(1-phenylethylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 67146472
4-(5-ethyl-3,6,6-trimethyl-4-oxo-7H-pyrrolo[3,2-c]pyridin-1-yl)-2-[(4-hydroxycyclohexyl)amino]benzamide
CID 142704228
1-amino-N-hydroxy-6-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)isoquinoline-4-carboxamide
CID 59213803
2-[3-[2-[2-[2-[2-[3-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]propoxy]ethoxy]ethoxy]ethoxy]ethoxy]propylamino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 90075515
2-(3-methoxypropylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
CID 66952874
2-acetyloxy-2-[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl]acetic acid
CID 66952820

Frequently Asked Questions

What is the IUPAC name of [2-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]-2-hydroxyethyl] acetate?
The IUPAC name of [2-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]-2-hydroxyethyl] acetate (CID 141365885) is [2-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]-2-hydroxyethyl] acetate.
What is the SMILES notation for [2-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]-2-hydroxyethyl] acetate?
The canonical SMILES for [2-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]-2-hydroxyethyl] acetate is CC(=O)OCC(O)Nc1cc(-n2cc(C)c3c2CC(C)(C)CC3=O)ccc1C(N)=O.
What is the InChIKey of [2-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]-2-hydroxyethyl] acetate?
The InChIKey is DZLCHQNHBPHRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-12-10-25(17-8-22(3,4)9-18(27)20(12)17)14-5-6-15(21(23)29)16(7-14)24-19(28)11-30-13(2)26/h5-7,10,19,24,28H,8-9,11H2,1-4H3,(H2,23,29).
What are the key properties of [2-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]-2-hydroxyethyl] acetate?
[2-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]-2-hydroxyethyl] acetate has a molecular weight of 413.47 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]-2-hydroxyethyl] acetate is sourced from PubChem (CID 141365885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).