methyl 2-[2-[(1S)-5,8-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-1H-indol-3-yl]acetate

C21H19NO5 — CID 170988828

IUPACmethyl 2-[2-[(1S)-5,8-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c([C@H]2CCC(=O)c3c(O)ccc(O)c32)[nH]c2ccccc12
InChIInChI=1S/C21H19NO5/c1-27-18(26)10-13-11-4-2-3-5-14(11)22-21(13)12-6-7-16(24)20-17(25)9-8-15(23)19(12)20/h2-5,8-9,12,22-23,25H,6-7,10H2,1H3/t12-/m0/s1
InChIKeyIOQWFECCVMDTEV-LBPRGKRZSA-N
MW365.39 g/mol
LogP3.40
Rot. Bonds3

About methyl 2-[2-[(1S)-5,8-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-1H-indol-3-yl]acetate

methyl 2-[2-[(1S)-5,8-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-1H-indol-3-yl]acetate (PubChem CID 170988828) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is methyl 2-[2-[(1S)-5,8-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-1H-indol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(1S)-5,8-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-1H-indol-3-yl]acetate
PubChem CID170988828
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Namemethyl 2-[2-[(1S)-5,8-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-1H-indol-3-yl]acetate
SMILESCOC(=O)Cc1c([C@H]2CCC(=O)c3c(O)ccc(O)c32)[nH]c2ccccc12
InChIInChI=1S/C21H19NO5/c1-27-18(26)10-13-11-4-2-3-5-14(11)22-21(13)12-6-7-16(24)20-17(25)9-8-15(23)19(12)20/h2-5,8-9,12,22-23,25H,6-7,10H2,1H3/t12-/m0/s1
InChIKeyIOQWFECCVMDTEV-LBPRGKRZSA-N
XLogP3.40
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(1S)-5,8-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-1H-indol-3-yl]acetate?
The IUPAC name of methyl 2-[2-[(1S)-5,8-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-1H-indol-3-yl]acetate (CID 170988828) is methyl 2-[2-[(1S)-5,8-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-1H-indol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(1S)-5,8-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-1H-indol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-[(1S)-5,8-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-1H-indol-3-yl]acetate is COC(=O)Cc1c([C@H]2CCC(=O)c3c(O)ccc(O)c32)[nH]c2ccccc12.
What is the InChIKey of methyl 2-[2-[(1S)-5,8-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-1H-indol-3-yl]acetate?
The InChIKey is IOQWFECCVMDTEV-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19NO5/c1-27-18(26)10-13-11-4-2-3-5-14(11)22-21(13)12-6-7-16(24)20-17(25)9-8-15(23)19(12)20/h2-5,8-9,12,22-23,25H,6-7,10H2,1H3/t12-/m0/s1.
What are the key properties of methyl 2-[2-[(1S)-5,8-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-1H-indol-3-yl]acetate?
methyl 2-[2-[(1S)-5,8-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-1H-indol-3-yl]acetate has a molecular weight of 365.39 g/mol, XLogP of 3.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(1S)-5,8-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-1H-indol-3-yl]acetate is sourced from PubChem (CID 170988828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).