(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate

C30H29NO6S — CID 2081142

IUPAC(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3cccc(S(=O)(=O)N4c5ccccc5C[C@H]4C)c3)c2cc1C(C)C
InChIInChI=1S/C30H29NO6S/c1-18(2)25-16-26-23(15-29(32)37-28(26)12-19(25)3)17-36-30(33)22-9-7-10-24(14-22)38(34,35)31-20(4)13-21-8-5-6-11-27(21)31/h5-12,14-16,18,20H,13,17H2,1-4H3/t20-/m1/s1
InChIKeyHKZZIBPXWYUPOK-HXUWFJFHSA-N
MW531.63 g/mol
LogP5.72
Rot. Bonds6

About (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate (PubChem CID 2081142) has the molecular formula C30H29NO6S and a molecular weight of 531.63 g/mol. Its IUPAC name is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate.

Molecular Properties

Compound Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
PubChem CID2081142
Molecular FormulaC30H29NO6S
Molecular Weight531.63 g/mol
Exact Mass531.17
IUPAC Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3cccc(S(=O)(=O)N4c5ccccc5C[C@H]4C)c3)c2cc1C(C)C
InChIInChI=1S/C30H29NO6S/c1-18(2)25-16-26-23(15-29(32)37-28(26)12-19(25)3)17-36-30(33)22-9-7-10-24(14-22)38(34,35)31-20(4)13-21-8-5-6-11-27(21)31/h5-12,14-16,18,20H,13,17H2,1-4H3/t20-/m1/s1
InChIKeyHKZZIBPXWYUPOK-HXUWFJFHSA-N
XLogP5.72
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 18130489
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[butyl(phenyl)sulfamoyl]benzoate
CID 2394561
(4-methoxyphenyl)methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 16578218
(8-methylimidazo[1,2-a]pyridin-2-yl)methyl 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 16569298
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate
CID 4591948
[2-(1-benzofuran-2-yl)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 23767738
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzoate
CID 42965395
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2638069
[2-(methylcarbamoylamino)-2-oxoethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2551147
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,5-dimethylbenzoate
CID 4611377
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate
CID 2551038
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dichlorobenzoate
CID 5026475

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate?
The IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate (CID 2081142) is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate.
What is the SMILES notation for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate?
The canonical SMILES for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate is Cc1cc2oc(=O)cc(COC(=O)c3cccc(S(=O)(=O)N4c5ccccc5C[C@H]4C)c3)c2cc1C(C)C.
What is the InChIKey of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate?
The InChIKey is HKZZIBPXWYUPOK-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H29NO6S/c1-18(2)25-16-26-23(15-29(32)37-28(26)12-19(25)3)17-36-30(33)22-9-7-10-24(14-22)38(34,35)31-20(4)13-21-8-5-6-11-27(21)31/h5-12,14-16,18,20H,13,17H2,1-4H3/t20-/m1/s1.
What are the key properties of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate?
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate has a molecular weight of 531.63 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoate is sourced from PubChem (CID 2081142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).