4-[(3S)-4-methoxy-3-prop-2-enylindol-3-yl]butan-2-one

C16H19NO2 — CID 102186601

IUPAC4-[(3S)-4-methoxy-3-prop-2-enylindol-3-yl]butan-2-one
SMILESC=CC[C@]1(CCC(C)=O)C=Nc2cccc(OC)c21
InChIInChI=1S/C16H19NO2/c1-4-9-16(10-8-12(2)18)11-17-13-6-5-7-14(19-3)15(13)16/h4-7,11H,1,8-10H2,2-3H3/t16-/m0/s1
InChIKeyXFTNYHUBRCTENV-INIZCTEOSA-N
MW257.33 g/mol
LogP3.59
Rot. Bonds6

About 4-[(3S)-4-methoxy-3-prop-2-enylindol-3-yl]butan-2-one

4-[(3S)-4-methoxy-3-prop-2-enylindol-3-yl]butan-2-one (PubChem CID 102186601) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 4-[(3S)-4-methoxy-3-prop-2-enylindol-3-yl]butan-2-one.

Molecular Properties

Compound Name4-[(3S)-4-methoxy-3-prop-2-enylindol-3-yl]butan-2-one
PubChem CID102186601
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name4-[(3S)-4-methoxy-3-prop-2-enylindol-3-yl]butan-2-one
SMILESC=CC[C@]1(CCC(C)=O)C=Nc2cccc(OC)c21
InChIInChI=1S/C16H19NO2/c1-4-9-16(10-8-12(2)18)11-17-13-6-5-7-14(19-3)15(13)16/h4-7,11H,1,8-10H2,2-3H3/t16-/m0/s1
InChIKeyXFTNYHUBRCTENV-INIZCTEOSA-N
XLogP3.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(2,6-dimethoxyphenyl)pent-4-en-1-one
CID 116811614
5-(2,6-dimethoxyphenoxy)pentan-2-one
CID 43793515
prop-2-enyl 2-hydroxy-3-methoxybenzoate
CID 142667265
2,6-dimethoxy-N-prop-2-enylbenzamide
CID 3569670
1-[2-[bis(prop-2-enyl)amino]-6-methoxyphenyl]ethanone
CID 113388829
[2-[4-(1,1-difluorobut-3-enyl)pyrazol-1-yl]-3-methoxyphenyl] acetate
CID 162616012
6-(2-bromo-6-methoxyphenoxy)hexan-2-one
CID 83140482
1,3-dimethoxy-2-prop-2-enylbenzene
CID 3014232
2-methoxy-N-prop-2-enylbenzamide
CID 4063222
2,6-dimethoxybenzohydrazide
CID 2806104
2-ethenyl-3-methoxybenzamide
CID 177056846
1-(2-hydroxy-3-methoxyphenyl)-3-methylbut-2-en-1-one
CID 13480864

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-4-methoxy-3-prop-2-enylindol-3-yl]butan-2-one?
The IUPAC name of 4-[(3S)-4-methoxy-3-prop-2-enylindol-3-yl]butan-2-one (CID 102186601) is 4-[(3S)-4-methoxy-3-prop-2-enylindol-3-yl]butan-2-one.
What is the SMILES notation for 4-[(3S)-4-methoxy-3-prop-2-enylindol-3-yl]butan-2-one?
The canonical SMILES for 4-[(3S)-4-methoxy-3-prop-2-enylindol-3-yl]butan-2-one is C=CC[C@]1(CCC(C)=O)C=Nc2cccc(OC)c21.
What is the InChIKey of 4-[(3S)-4-methoxy-3-prop-2-enylindol-3-yl]butan-2-one?
The InChIKey is XFTNYHUBRCTENV-INIZCTEOSA-N. The full InChI is InChI=1S/C16H19NO2/c1-4-9-16(10-8-12(2)18)11-17-13-6-5-7-14(19-3)15(13)16/h4-7,11H,1,8-10H2,2-3H3/t16-/m0/s1.
What are the key properties of 4-[(3S)-4-methoxy-3-prop-2-enylindol-3-yl]butan-2-one?
4-[(3S)-4-methoxy-3-prop-2-enylindol-3-yl]butan-2-one has a molecular weight of 257.33 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-4-methoxy-3-prop-2-enylindol-3-yl]butan-2-one is sourced from PubChem (CID 102186601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).