[(5aS,6S,8aR)-5a-methyl-4,5,6,7,8,8a-hexahydro-1H-indeno[5,4-e]indol-6-yl] acetate

C18H21NO2 — CID 23267703

IUPAC[(5aS,6S,8aR)-5a-methyl-4,5,6,7,8,8a-hexahydro-1H-indeno[5,4-e]indol-6-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@H]2c3ccc4[nH]ccc4c3CC[C@]12C
InChIInChI=1S/C18H21NO2/c1-11(20)21-17-6-4-15-13-3-5-16-14(8-10-19-16)12(13)7-9-18(15,17)2/h3,5,8,10,15,17,19H,4,6-7,9H2,1-2H3/t15-,17+,18+/m1/s1
InChIKeyWCIFNGQPPXDYMH-NJAFHUGGSA-N
MW283.37 g/mol
LogP3.93
Rot. Bonds1

About [(5aS,6S,8aR)-5a-methyl-4,5,6,7,8,8a-hexahydro-1H-indeno[5,4-e]indol-6-yl] acetate

[(5aS,6S,8aR)-5a-methyl-4,5,6,7,8,8a-hexahydro-1H-indeno[5,4-e]indol-6-yl] acetate (PubChem CID 23267703) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is [(5aS,6S,8aR)-5a-methyl-4,5,6,7,8,8a-hexahydro-1H-indeno[5,4-e]indol-6-yl] acetate.

Molecular Properties

Compound Name[(5aS,6S,8aR)-5a-methyl-4,5,6,7,8,8a-hexahydro-1H-indeno[5,4-e]indol-6-yl] acetate
PubChem CID23267703
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name[(5aS,6S,8aR)-5a-methyl-4,5,6,7,8,8a-hexahydro-1H-indeno[5,4-e]indol-6-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@H]2c3ccc4[nH]ccc4c3CC[C@]12C
InChIInChI=1S/C18H21NO2/c1-11(20)21-17-6-4-15-13-3-5-16-14(8-10-19-16)12(13)7-9-18(15,17)2/h3,5,8,10,15,17,19H,4,6-7,9H2,1-2H3/t15-,17+,18+/m1/s1
InChIKeyWCIFNGQPPXDYMH-NJAFHUGGSA-N
XLogP3.93
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(5aS,6S,8aR)-5a-methyl-4,5,6,7,8,8a-hexahydro-1H-indeno[5,4-e]indol-6-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(13S,14R,17R)-3-methoxy-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 7366945
[(13S,14S,17S)-3-methoxy-2,13-dimethyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 11439167
(13-methyl-3-oxo-2,4,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 20625345
(3-hydroxy-13-methyl-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 20625354
[(3S,13R,14R,17R)-13-methyl-17-[(2S)-1-oxopropan-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11792463
(3-acetyloxy-13-ethyl-4-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl) acetate
CID 3403469
[(13S,14S,17S)-3-acetyloxy-13-ethyl-4-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 40654525
[(13S,14S,17S)-6-hydroxy-13-methyl-3-propanoyloxy-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 11749824
[(8R,9S,13S,14S,17S)-3-hydroxy-4-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 10315484
[(10R,13S,17S)-4,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 163656768
(17-acetyloxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 3725516
4,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
CID 3083264

Frequently Asked Questions

What is the IUPAC name of [(5aS,6S,8aR)-5a-methyl-4,5,6,7,8,8a-hexahydro-1H-indeno[5,4-e]indol-6-yl] acetate?
The IUPAC name of [(5aS,6S,8aR)-5a-methyl-4,5,6,7,8,8a-hexahydro-1H-indeno[5,4-e]indol-6-yl] acetate (CID 23267703) is [(5aS,6S,8aR)-5a-methyl-4,5,6,7,8,8a-hexahydro-1H-indeno[5,4-e]indol-6-yl] acetate.
What is the SMILES notation for [(5aS,6S,8aR)-5a-methyl-4,5,6,7,8,8a-hexahydro-1H-indeno[5,4-e]indol-6-yl] acetate?
The canonical SMILES for [(5aS,6S,8aR)-5a-methyl-4,5,6,7,8,8a-hexahydro-1H-indeno[5,4-e]indol-6-yl] acetate is CC(=O)O[C@H]1CC[C@@H]2c3ccc4[nH]ccc4c3CC[C@]12C.
What is the InChIKey of [(5aS,6S,8aR)-5a-methyl-4,5,6,7,8,8a-hexahydro-1H-indeno[5,4-e]indol-6-yl] acetate?
The InChIKey is WCIFNGQPPXDYMH-NJAFHUGGSA-N. The full InChI is InChI=1S/C18H21NO2/c1-11(20)21-17-6-4-15-13-3-5-16-14(8-10-19-16)12(13)7-9-18(15,17)2/h3,5,8,10,15,17,19H,4,6-7,9H2,1-2H3/t15-,17+,18+/m1/s1.
What are the key properties of [(5aS,6S,8aR)-5a-methyl-4,5,6,7,8,8a-hexahydro-1H-indeno[5,4-e]indol-6-yl] acetate?
[(5aS,6S,8aR)-5a-methyl-4,5,6,7,8,8a-hexahydro-1H-indeno[5,4-e]indol-6-yl] acetate has a molecular weight of 283.37 g/mol, XLogP of 3.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,6S,8aR)-5a-methyl-4,5,6,7,8,8a-hexahydro-1H-indeno[5,4-e]indol-6-yl] acetate is sourced from PubChem (CID 23267703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).