1-[(4aS,9bS)-9b-methyl-3,4a-dihydro-2H-[1,4]dioxino[2,3-b]indol-5-yl]ethanone

C13H15NO3 — CID 162409775

IUPAC1-[(4aS,9bS)-9b-methyl-3,4a-dihydro-2H-[1,4]dioxino[2,3-b]indol-5-yl]ethanone
SMILESCC(=O)N1c2ccccc2[C@]2(C)OCCO[C@H]12
InChIInChI=1S/C13H15NO3/c1-9(15)14-11-6-4-3-5-10(11)13(2)12(14)16-7-8-17-13/h3-6,12H,7-8H2,1-2H3/t12-,13-/m0/s1
InChIKeyMIRFTGAKGBKRSB-STQMWFEESA-N
MW233.27 g/mol
LogP1.64
Rot. Bonds

About 1-[(4aS,9bS)-9b-methyl-3,4a-dihydro-2H-[1,4]dioxino[2,3-b]indol-5-yl]ethanone

1-[(4aS,9bS)-9b-methyl-3,4a-dihydro-2H-[1,4]dioxino[2,3-b]indol-5-yl]ethanone (PubChem CID 162409775) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-[(4aS,9bS)-9b-methyl-3,4a-dihydro-2H-[1,4]dioxino[2,3-b]indol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,9bS)-9b-methyl-3,4a-dihydro-2H-[1,4]dioxino[2,3-b]indol-5-yl]ethanone
PubChem CID162409775
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name1-[(4aS,9bS)-9b-methyl-3,4a-dihydro-2H-[1,4]dioxino[2,3-b]indol-5-yl]ethanone
SMILESCC(=O)N1c2ccccc2[C@]2(C)OCCO[C@H]12
InChIInChI=1S/C13H15NO3/c1-9(15)14-11-6-4-3-5-10(11)13(2)12(14)16-7-8-17-13/h3-6,12H,7-8H2,1-2H3/t12-,13-/m0/s1
InChIKeyMIRFTGAKGBKRSB-STQMWFEESA-N
XLogP1.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4a-ethyl-2,3,4,9a-tetrahydro-1H-carbazol-9-yl)ethanone
CID 5232306
1-[(3R,4aR,9aR)-3,9,9-trimethyl-1,2,3,4,4a,9a-hexahydroacridin-10-yl]ethanone
CID 794004
(3aS,8bR)-4-ethyl-8b-fluoro-2,3a-dihydro-1H-furo[2,3-b]indole
CID 146293190
1-(17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-5-yl)ethanone
CID 628300
3-acetyl-1-(1-acetyl-4,4-dimethyl-2,3-dihydroquinolin-2-yl)hexane-1,4-dione
CID 172841996
14-acetyl-5-hydroxy-9-methyl-4,10-dioxa-14-azapentacyclo[11.7.0.01,5.07,12.015,20]icosa-15,17,19-triene-8-carbaldehyde
CID 14707525
1-(8b-hydroxy-2-sulfanylidene-3,3a-dihydro-1H-imidazo[4,5-b]indol-4-yl)ethanone
CID 10490840
methyl (1R,9S,10S,12S,19S)-8-acetyl-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate
CID 67770098
(3aR,8bR)-8b-methyl-4-phenyl-2,3a-dihydro-1H-furo[2,3-b]indole
CID 6542885
1-[(2S,3R)-2-ethyl-3-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 139325722
18-acetyl-1,8-dimethyl-16-oxa-18-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-one
CID 11024095
1-[(2S)-4,4-diphenyl-2-[(Z)-2-phenylethenyl]-2H-3,1-benzoxazin-1-yl]ethanone
CID 92909963

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,9bS)-9b-methyl-3,4a-dihydro-2H-[1,4]dioxino[2,3-b]indol-5-yl]ethanone?
The IUPAC name of 1-[(4aS,9bS)-9b-methyl-3,4a-dihydro-2H-[1,4]dioxino[2,3-b]indol-5-yl]ethanone (CID 162409775) is 1-[(4aS,9bS)-9b-methyl-3,4a-dihydro-2H-[1,4]dioxino[2,3-b]indol-5-yl]ethanone.
What is the SMILES notation for 1-[(4aS,9bS)-9b-methyl-3,4a-dihydro-2H-[1,4]dioxino[2,3-b]indol-5-yl]ethanone?
The canonical SMILES for 1-[(4aS,9bS)-9b-methyl-3,4a-dihydro-2H-[1,4]dioxino[2,3-b]indol-5-yl]ethanone is CC(=O)N1c2ccccc2[C@]2(C)OCCO[C@H]12.
What is the InChIKey of 1-[(4aS,9bS)-9b-methyl-3,4a-dihydro-2H-[1,4]dioxino[2,3-b]indol-5-yl]ethanone?
The InChIKey is MIRFTGAKGBKRSB-STQMWFEESA-N. The full InChI is InChI=1S/C13H15NO3/c1-9(15)14-11-6-4-3-5-10(11)13(2)12(14)16-7-8-17-13/h3-6,12H,7-8H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 1-[(4aS,9bS)-9b-methyl-3,4a-dihydro-2H-[1,4]dioxino[2,3-b]indol-5-yl]ethanone?
1-[(4aS,9bS)-9b-methyl-3,4a-dihydro-2H-[1,4]dioxino[2,3-b]indol-5-yl]ethanone has a molecular weight of 233.27 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,9bS)-9b-methyl-3,4a-dihydro-2H-[1,4]dioxino[2,3-b]indol-5-yl]ethanone is sourced from PubChem (CID 162409775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).