methyl N-[(3S,4S)-4-(5-methoxy-1-methylindol-3-yl)-2-oxooxane-3-carbonyl]carbamate

C18H20N2O6 — CID 122215087

IUPACmethyl N-[(3S,4S)-4-(5-methoxy-1-methylindol-3-yl)-2-oxooxane-3-carbonyl]carbamate
SMILESCOC(=O)NC(=O)[C@H]1C(=O)OCC[C@@H]1c1cn(C)c2ccc(OC)cc12
InChIInChI=1S/C18H20N2O6/c1-20-9-13(12-8-10(24-2)4-5-14(12)20)11-6-7-26-17(22)15(11)16(21)19-18(23)25-3/h4-5,8-9,11,15H,6-7H2,1-3H3,(H,19,21,23)/t11-,15+/m1/s1
InChIKeyNKXYFOJRSUTJSM-ABAIWWIYSA-N
MW360.37 g/mol
LogP1.72
Rot. Bonds3

About methyl N-[(3S,4S)-4-(5-methoxy-1-methylindol-3-yl)-2-oxooxane-3-carbonyl]carbamate

methyl N-[(3S,4S)-4-(5-methoxy-1-methylindol-3-yl)-2-oxooxane-3-carbonyl]carbamate (PubChem CID 122215087) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is methyl N-[(3S,4S)-4-(5-methoxy-1-methylindol-3-yl)-2-oxooxane-3-carbonyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S,4S)-4-(5-methoxy-1-methylindol-3-yl)-2-oxooxane-3-carbonyl]carbamate
PubChem CID122215087
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Namemethyl N-[(3S,4S)-4-(5-methoxy-1-methylindol-3-yl)-2-oxooxane-3-carbonyl]carbamate
SMILESCOC(=O)NC(=O)[C@H]1C(=O)OCC[C@@H]1c1cn(C)c2ccc(OC)cc12
InChIInChI=1S/C18H20N2O6/c1-20-9-13(12-8-10(24-2)4-5-14(12)20)11-6-7-26-17(22)15(11)16(21)19-18(23)25-3/h4-5,8-9,11,15H,6-7H2,1-3H3,(H,19,21,23)/t11-,15+/m1/s1
InChIKeyNKXYFOJRSUTJSM-ABAIWWIYSA-N
XLogP1.72
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-dioxolan-2-yl)-5-methoxy-1-methylindole
CID 131009926
5-methoxy-1-methyl-N-(oxan-4-ylmethyl)indole-3-carboxamide
CID 71754032
2-(6-methoxy-1-methyl-4-oxoquinolin-3-yl)prop-2-enoic acid
CID 70510387
ethyl 2-(5-methoxy-1-methylindol-3-yl)-2-oxoacetate
CID 23315285
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(5-methoxy-1-methylindol-3-yl)oxan-2-yl]methyl acetate
CID 102151331
5-methoxy-3-(5-methoxy-1-methyl-2,3-dihydroindol-2-yl)-1-methylindole
CID 177391980
N-[(3R,4S)-4-(5-methoxy-1-methylindol-3-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-yl]propanamide
CID 95855280
N-[(3R,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(5-methoxy-1-methylindol-3-yl)pyrrolidin-3-yl]acetamide
CID 95855094
(5-methoxy-1-methylindol-3-yl)boronic acid
CID 58933386
N-[(3R,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-(5-methoxy-1-methylindol-3-yl)pyrrolidin-3-yl]propanamide
CID 95855266
5-methoxy-1-methyl-3-(2-methyloxolan-2-yl)indole
CID 101448637
3-bromo-5-methoxy-1-methylindole
CID 67003649

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S,4S)-4-(5-methoxy-1-methylindol-3-yl)-2-oxooxane-3-carbonyl]carbamate?
The IUPAC name of methyl N-[(3S,4S)-4-(5-methoxy-1-methylindol-3-yl)-2-oxooxane-3-carbonyl]carbamate (CID 122215087) is methyl N-[(3S,4S)-4-(5-methoxy-1-methylindol-3-yl)-2-oxooxane-3-carbonyl]carbamate.
What is the SMILES notation for methyl N-[(3S,4S)-4-(5-methoxy-1-methylindol-3-yl)-2-oxooxane-3-carbonyl]carbamate?
The canonical SMILES for methyl N-[(3S,4S)-4-(5-methoxy-1-methylindol-3-yl)-2-oxooxane-3-carbonyl]carbamate is COC(=O)NC(=O)[C@H]1C(=O)OCC[C@@H]1c1cn(C)c2ccc(OC)cc12.
What is the InChIKey of methyl N-[(3S,4S)-4-(5-methoxy-1-methylindol-3-yl)-2-oxooxane-3-carbonyl]carbamate?
The InChIKey is NKXYFOJRSUTJSM-ABAIWWIYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-20-9-13(12-8-10(24-2)4-5-14(12)20)11-6-7-26-17(22)15(11)16(21)19-18(23)25-3/h4-5,8-9,11,15H,6-7H2,1-3H3,(H,19,21,23)/t11-,15+/m1/s1.
What are the key properties of methyl N-[(3S,4S)-4-(5-methoxy-1-methylindol-3-yl)-2-oxooxane-3-carbonyl]carbamate?
methyl N-[(3S,4S)-4-(5-methoxy-1-methylindol-3-yl)-2-oxooxane-3-carbonyl]carbamate has a molecular weight of 360.37 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3S,4S)-4-(5-methoxy-1-methylindol-3-yl)-2-oxooxane-3-carbonyl]carbamate is sourced from PubChem (CID 122215087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).