(11bR)-11b-dodecyl-10-methyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one

C27H40N2O — CID 135055198

IUPAC(11bR)-11b-dodecyl-10-methyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one
SMILESCCCCCCCCCCCC[C@]12CCC(=O)N1CCc1c2[nH]c2c(C)cccc12
InChIInChI=1S/C27H40N2O/c1-3-4-5-6-7-8-9-10-11-12-18-27-19-16-24(30)29(27)20-17-23-22-15-13-14-21(2)25(22)28-26(23)27/h13-15,28H,3-12,16-20H2,1-2H3/t27-/m1/s1
InChIKeyMJPBWCOHVRFXIE-HHHXNRCGSA-N
MW408.63 g/mol
LogP7.16
Rot. Bonds11

About (11bR)-11b-dodecyl-10-methyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one

(11bR)-11b-dodecyl-10-methyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one (PubChem CID 135055198) has the molecular formula C27H40N2O and a molecular weight of 408.63 g/mol. Its IUPAC name is (11bR)-11b-dodecyl-10-methyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one.

Molecular Properties

Compound Name(11bR)-11b-dodecyl-10-methyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one
PubChem CID135055198
Molecular FormulaC27H40N2O
Molecular Weight408.63 g/mol
Exact Mass408.31
IUPAC Name(11bR)-11b-dodecyl-10-methyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one
SMILESCCCCCCCCCCCC[C@]12CCC(=O)N1CCc1c2[nH]c2c(C)cccc12
InChIInChI=1S/C27H40N2O/c1-3-4-5-6-7-8-9-10-11-12-18-27-19-16-24(30)29(27)20-17-23-22-15-13-14-21(2)25(22)28-26(23)27/h13-15,28H,3-12,16-20H2,1-2H3/t27-/m1/s1
InChIKeyMJPBWCOHVRFXIE-HHHXNRCGSA-N
XLogP7.16
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (11bR)-11b-dodecyl-10-methyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one with MolForge

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Related Compounds

(11bR)-8-bromo-11b-dodecyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one
CID 135055322
(12bR)-12b-butyl-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one
CID 23874775
(1R,11bR)-1-ethyl-10,11b-dimethyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one
CID 102054361
(2S)-2-[2-(2-hydroxyphenyl)prop-1-enyl]-18-methyl-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaen-9-one
CID 177393221
(11bR)-3-oxo-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indole-11b-carboxylate
CID 2094166
(1S,17S)-17-ethyl-20-pentyl-3,13,20-triazapentacyclo[11.7.0.01,17.02,10.04,9]icosa-2(10),4,6,8-tetraen-19-one
CID 153284553
2-ethyl-6-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 65335330
8-methyl-1-propyl-2,9-dihydropyrido[3,4-b]indol-3-one
CID 115043749
N-heptyl-3-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide
CID 3312592
ethyl (1S,12bS)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxylate
CID 101256710
2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)-N-[heptyl(dimethyl)silyl]acetamide
CID 69423236
8-methyl-2-pentyl-3H-quinazolin-4-one
CID 137279746

Frequently Asked Questions

What is the IUPAC name of (11bR)-11b-dodecyl-10-methyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one?
The IUPAC name of (11bR)-11b-dodecyl-10-methyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one (CID 135055198) is (11bR)-11b-dodecyl-10-methyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one.
What is the SMILES notation for (11bR)-11b-dodecyl-10-methyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one?
The canonical SMILES for (11bR)-11b-dodecyl-10-methyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one is CCCCCCCCCCCC[C@]12CCC(=O)N1CCc1c2[nH]c2c(C)cccc12.
What is the InChIKey of (11bR)-11b-dodecyl-10-methyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one?
The InChIKey is MJPBWCOHVRFXIE-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H40N2O/c1-3-4-5-6-7-8-9-10-11-12-18-27-19-16-24(30)29(27)20-17-23-22-15-13-14-21(2)25(22)28-26(23)27/h13-15,28H,3-12,16-20H2,1-2H3/t27-/m1/s1.
What are the key properties of (11bR)-11b-dodecyl-10-methyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one?
(11bR)-11b-dodecyl-10-methyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one has a molecular weight of 408.63 g/mol, XLogP of 7.16, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (11bR)-11b-dodecyl-10-methyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one is sourced from PubChem (CID 135055198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).