(2-cyclopropyl-5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl benzoate

C21H19NO5 — CID 10546783

IUPAC(2-cyclopropyl-5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl benzoate
SMILESCOC1=CC(=O)c2c(c(COC(=O)c3ccccc3)c(C3CC3)n2C)C1=O
InChIInChI=1S/C21H19NO5/c1-22-18(12-8-9-12)14(11-27-21(25)13-6-4-3-5-7-13)17-19(22)15(23)10-16(26-2)20(17)24/h3-7,10,12H,8-9,11H2,1-2H3
InChIKeyFVPFUPAMTPPMOV-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.17
Rot. Bonds5

About (2-cyclopropyl-5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl benzoate

(2-cyclopropyl-5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl benzoate (PubChem CID 10546783) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is (2-cyclopropyl-5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl benzoate.

Molecular Properties

Compound Name(2-cyclopropyl-5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl benzoate
PubChem CID10546783
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name(2-cyclopropyl-5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl benzoate
SMILESCOC1=CC(=O)c2c(c(COC(=O)c3ccccc3)c(C3CC3)n2C)C1=O
InChIInChI=1S/C21H19NO5/c1-22-18(12-8-9-12)14(11-27-21(25)13-6-4-3-5-7-13)17-19(22)15(23)10-16(26-2)20(17)24/h3-7,10,12H,8-9,11H2,1-2H3
InChIKeyFVPFUPAMTPPMOV-UHFFFAOYSA-N
XLogP3.17
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

5-Methoxy-1,2-Dimethyl-3-(Phenoxymethyl)Indole-4,7-Dione
CID 4469805
ethyl 2,5-dimethyl-4-[2-(3-phenylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 2100429
(11-Methoxy-10,13-dioxo-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-trien-8-yl)methyl carbamate
CID 9972133
(11-Methoxy-5,5-dimethyl-10,13-dioxo-2-azatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,11-trien-8-yl)methyl carbamate
CID 9973887
(6-methoxy-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)methyl acetate
CID 44350048
(6-methoxy-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)methyl carbamate
CID 44350062
(5-Methoxy-1-methyl-4,7-dioxo-2-propan-2-ylindol-3-yl)methyl carbamate
CID 10518718
3-[(4-Fluorophenoxy)methyl]-5-methoxy-1,2-dimethyl-1H-indole-4,7-dione
CID 10616319
Methyl 5-(aziridin-1-yl)-2-cyclopropyl-1-methyl-4,7-dioxoindole-3-carboxylate
CID 10685606
(5-Methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl benzoate
CID 10735809
(5-Methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 4-fluorobenzoate
CID 10832157
3-Acetoxymethyl-1-methyl-5-methoxyindole-4,7-dione
CID 404937

Frequently Asked Questions

What is the IUPAC name of (2-cyclopropyl-5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl benzoate?
The IUPAC name of (2-cyclopropyl-5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl benzoate (CID 10546783) is (2-cyclopropyl-5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl benzoate.
What is the SMILES notation for (2-cyclopropyl-5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl benzoate?
The canonical SMILES for (2-cyclopropyl-5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl benzoate is COC1=CC(=O)c2c(c(COC(=O)c3ccccc3)c(C3CC3)n2C)C1=O.
What is the InChIKey of (2-cyclopropyl-5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl benzoate?
The InChIKey is FVPFUPAMTPPMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-22-18(12-8-9-12)14(11-27-21(25)13-6-4-3-5-7-13)17-19(22)15(23)10-16(26-2)20(17)24/h3-7,10,12H,8-9,11H2,1-2H3.
What are the key properties of (2-cyclopropyl-5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl benzoate?
(2-cyclopropyl-5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl benzoate has a molecular weight of 365.39 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopropyl-5-methoxy-1-methyl-4,7-dioxoindol-3-yl)methyl benzoate is sourced from PubChem (CID 10546783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).