(3S)-3-methyl-5-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3-dihydroindol-2-one

C21H17NO5 — CID 9078864

IUPAC(3S)-3-methyl-5-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3-dihydroindol-2-one
SMILESCc1cc(=O)oc2cc(OCC(=O)c3ccc4c(c3)[C@H](C)C(=O)N4)ccc12
InChIInChI=1S/C21H17NO5/c1-11-7-20(24)27-19-9-14(4-5-15(11)19)26-10-18(23)13-3-6-17-16(8-13)12(2)21(25)22-17/h3-9,12H,10H2,1-2H3,(H,22,25)/t12-/m0/s1
InChIKeyRYXUQXUZOIZMFZ-LBPRGKRZSA-N
MW363.37 g/mol
LogP3.42
Rot. Bonds4

About (3S)-3-methyl-5-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3-dihydroindol-2-one

(3S)-3-methyl-5-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3-dihydroindol-2-one (PubChem CID 9078864) has the molecular formula C21H17NO5 and a molecular weight of 363.37 g/mol. Its IUPAC name is (3S)-3-methyl-5-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name(3S)-3-methyl-5-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3-dihydroindol-2-one
PubChem CID9078864
Molecular FormulaC21H17NO5
Molecular Weight363.37 g/mol
Exact Mass363.11
IUPAC Name(3S)-3-methyl-5-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3-dihydroindol-2-one
SMILESCc1cc(=O)oc2cc(OCC(=O)c3ccc4c(c3)[C@H](C)C(=O)N4)ccc12
InChIInChI=1S/C21H17NO5/c1-11-7-20(24)27-19-9-14(4-5-15(11)19)26-10-18(23)13-3-6-17-16(8-13)12(2)21(25)22-17/h3-9,12H,10H2,1-2H3,(H,22,25)/t12-/m0/s1
InChIKeyRYXUQXUZOIZMFZ-LBPRGKRZSA-N
XLogP3.42
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(4-fluorophenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 788625
4-methyl-7-(2-naphthalen-2-yl-2-oxoethoxy)chromen-2-one
CID 882295
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844242
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 9405569
4-methyl-7-(2-oxobutoxy)chromen-2-one
CID 62038518
N-ethyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16524830
propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108
(4-acetylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7741120
7-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 78788494
7-[2-(2,4-dimethoxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one
CID 7967883
N'-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-2-(4-methylphenoxy)acetohydrazide
CID 19166677

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-5-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3-dihydroindol-2-one?
The IUPAC name of (3S)-3-methyl-5-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3-dihydroindol-2-one (CID 9078864) is (3S)-3-methyl-5-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for (3S)-3-methyl-5-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3-dihydroindol-2-one?
The canonical SMILES for (3S)-3-methyl-5-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3-dihydroindol-2-one is Cc1cc(=O)oc2cc(OCC(=O)c3ccc4c(c3)[C@H](C)C(=O)N4)ccc12.
What is the InChIKey of (3S)-3-methyl-5-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3-dihydroindol-2-one?
The InChIKey is RYXUQXUZOIZMFZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H17NO5/c1-11-7-20(24)27-19-9-14(4-5-15(11)19)26-10-18(23)13-3-6-17-16(8-13)12(2)21(25)22-17/h3-9,12H,10H2,1-2H3,(H,22,25)/t12-/m0/s1.
What are the key properties of (3S)-3-methyl-5-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3-dihydroindol-2-one?
(3S)-3-methyl-5-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3-dihydroindol-2-one has a molecular weight of 363.37 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-5-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 9078864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).