3-[2-[(E)-hydroxyiminomethyl]-1-(methoxymethyl)indol-3-yl]prop-2-ynyl acetate

C16H16N2O4 — CID 177450690

IUPAC3-[2-[(E)-hydroxyiminomethyl]-1-(methoxymethyl)indol-3-yl]prop-2-ynyl acetate
SMILESCOCn1c(/C=N/O)c(C#CCOC(C)=O)c2ccccc21
InChIInChI=1S/C16H16N2O4/c1-12(19)22-9-5-7-14-13-6-3-4-8-15(13)18(11-21-2)16(14)10-17-20/h3-4,6,8,10,20H,9,11H2,1-2H3/b17-10+
InChIKeyRTWOAWAMMPIPSP-LICLKQGHSA-N
MW300.31 g/mol
LogP1.97
Rot. Bonds4

About 3-[2-[(E)-hydroxyiminomethyl]-1-(methoxymethyl)indol-3-yl]prop-2-ynyl acetate

3-[2-[(E)-hydroxyiminomethyl]-1-(methoxymethyl)indol-3-yl]prop-2-ynyl acetate (PubChem CID 177450690) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 3-[2-[(E)-hydroxyiminomethyl]-1-(methoxymethyl)indol-3-yl]prop-2-ynyl acetate.

Molecular Properties

Compound Name3-[2-[(E)-hydroxyiminomethyl]-1-(methoxymethyl)indol-3-yl]prop-2-ynyl acetate
PubChem CID177450690
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name3-[2-[(E)-hydroxyiminomethyl]-1-(methoxymethyl)indol-3-yl]prop-2-ynyl acetate
SMILESCOCn1c(/C=N/O)c(C#CCOC(C)=O)c2ccccc21
InChIInChI=1S/C16H16N2O4/c1-12(19)22-9-5-7-14-13-6-3-4-8-15(13)18(11-21-2)16(14)10-17-20/h3-4,6,8,10,20H,9,11H2,1-2H3/b17-10+
InChIKeyRTWOAWAMMPIPSP-LICLKQGHSA-N
XLogP1.97
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-[[3-[3-(methoxymethoxy)prop-1-ynyl]-1H-indol-2-yl]methylidene]hydroxylamine
CID 136675747
2-bromo-1-[2-chloro-1-(methoxymethyl)indol-3-yl]ethanone
CID 640804
3-[3-bromo-9-(methoxymethyl)carbazol-2-yl]prop-2-yn-1-ol
CID 126970765
(NE)-N-[1-[3-[(E)-2-methoxyethenyl]-1-(methoxymethyl)indol-2-yl]ethylidene]hydroxylamine
CID 135087111
3-[2,3,6-tris(acetyloxymethyl)-4,5-bis(3-acetyloxyprop-1-ynyl)phenyl]prop-2-ynyl acetate
CID 101160732
2-amino-5-(methoxymethyl)phenanthridin-6-one
CID 82371155
carbazol-9-ylmethyl propanoate
CID 122502701
ethyl 1-[(4-methoxyphenyl)methyl]-3-(3-naphthalen-1-yloxyprop-1-ynyl)indole-2-carboxylate
CID 67317486
methyl 2-carbazol-9-ylacetate
CID 3745219
methyl 1-[(E)-hydroxyiminomethyl]-9-prop-2-ynylpyrido[3,4-b]indole-3-carboxylate
CID 135863006
ethyl 9-(methoxymethyl)-1-methylpyrido[3,4-b]indole-3-carboxylate
CID 11001006
2-(3-cyano-2-methylindol-1-yl)acetate
CID 6957155

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-hydroxyiminomethyl]-1-(methoxymethyl)indol-3-yl]prop-2-ynyl acetate?
The IUPAC name of 3-[2-[(E)-hydroxyiminomethyl]-1-(methoxymethyl)indol-3-yl]prop-2-ynyl acetate (CID 177450690) is 3-[2-[(E)-hydroxyiminomethyl]-1-(methoxymethyl)indol-3-yl]prop-2-ynyl acetate.
What is the SMILES notation for 3-[2-[(E)-hydroxyiminomethyl]-1-(methoxymethyl)indol-3-yl]prop-2-ynyl acetate?
The canonical SMILES for 3-[2-[(E)-hydroxyiminomethyl]-1-(methoxymethyl)indol-3-yl]prop-2-ynyl acetate is COCn1c(/C=N/O)c(C#CCOC(C)=O)c2ccccc21.
What is the InChIKey of 3-[2-[(E)-hydroxyiminomethyl]-1-(methoxymethyl)indol-3-yl]prop-2-ynyl acetate?
The InChIKey is RTWOAWAMMPIPSP-LICLKQGHSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-12(19)22-9-5-7-14-13-6-3-4-8-15(13)18(11-21-2)16(14)10-17-20/h3-4,6,8,10,20H,9,11H2,1-2H3/b17-10+.
What are the key properties of 3-[2-[(E)-hydroxyiminomethyl]-1-(methoxymethyl)indol-3-yl]prop-2-ynyl acetate?
3-[2-[(E)-hydroxyiminomethyl]-1-(methoxymethyl)indol-3-yl]prop-2-ynyl acetate has a molecular weight of 300.31 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-hydroxyiminomethyl]-1-(methoxymethyl)indol-3-yl]prop-2-ynyl acetate is sourced from PubChem (CID 177450690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).