methyl 11-cyclohexyl-8-(dimethylamino)-6H-isoindolo[2,1-a]indole-3-carboxylate

C25H28N2O2 — CID 143523326

IUPACmethyl 11-cyclohexyl-8-(dimethylamino)-6H-isoindolo[2,1-a]indole-3-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)Cc1cc(N(C)C)ccc1-3
InChIInChI=1S/C25H28N2O2/c1-26(2)19-10-12-20-18(13-19)15-27-22-14-17(25(28)29-3)9-11-21(22)23(24(20)27)16-7-5-4-6-8-16/h9-14,16H,4-8,15H2,1-3H3
InChIKeyWRICJGINSGFSBX-UHFFFAOYSA-N
MW388.51 g/mol
LogP5.57
Rot. Bonds3

About methyl 11-cyclohexyl-8-(dimethylamino)-6H-isoindolo[2,1-a]indole-3-carboxylate

methyl 11-cyclohexyl-8-(dimethylamino)-6H-isoindolo[2,1-a]indole-3-carboxylate (PubChem CID 143523326) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is methyl 11-cyclohexyl-8-(dimethylamino)-6H-isoindolo[2,1-a]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 11-cyclohexyl-8-(dimethylamino)-6H-isoindolo[2,1-a]indole-3-carboxylate
PubChem CID143523326
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Namemethyl 11-cyclohexyl-8-(dimethylamino)-6H-isoindolo[2,1-a]indole-3-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)Cc1cc(N(C)C)ccc1-3
InChIInChI=1S/C25H28N2O2/c1-26(2)19-10-12-20-18(13-19)15-27-22-14-17(25(28)29-3)9-11-21(22)23(24(20)27)16-7-5-4-6-8-16/h9-14,16H,4-8,15H2,1-3H3
InChIKeyWRICJGINSGFSBX-UHFFFAOYSA-N
XLogP5.57
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 13-cyclohexyl-6-oxo-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylate
CID 58765241
12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate
CID 157061369
methyl 13-cyclohexyl-6-formyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 86640311
methyl 6-amino-13-cycloheptyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 143523299
methyl 13-cyclohexyl-6-nitroso-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 90977041
13-cyclohexyl-3-hydroxy-6-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 67109227
methyl 19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 11995326
dimethyl 13-cyclohexyl-4-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate
CID 59682114
methyl 13-cyclohexyl-3-methoxy-6-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 24988620
19-cyclohexyl-5-methoxy-9-methyl-10-oxo-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
CID 42640620
19-cyclohexyl-9-[2-(dimethylamino)ethyl]-5-methoxy-10-oxo-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
CID 42640619
methyl (10S)-19-cyclohexyl-10-hydroxy-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 66674899

Frequently Asked Questions

What is the IUPAC name of methyl 11-cyclohexyl-8-(dimethylamino)-6H-isoindolo[2,1-a]indole-3-carboxylate?
The IUPAC name of methyl 11-cyclohexyl-8-(dimethylamino)-6H-isoindolo[2,1-a]indole-3-carboxylate (CID 143523326) is methyl 11-cyclohexyl-8-(dimethylamino)-6H-isoindolo[2,1-a]indole-3-carboxylate.
What is the SMILES notation for methyl 11-cyclohexyl-8-(dimethylamino)-6H-isoindolo[2,1-a]indole-3-carboxylate?
The canonical SMILES for methyl 11-cyclohexyl-8-(dimethylamino)-6H-isoindolo[2,1-a]indole-3-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)Cc1cc(N(C)C)ccc1-3.
What is the InChIKey of methyl 11-cyclohexyl-8-(dimethylamino)-6H-isoindolo[2,1-a]indole-3-carboxylate?
The InChIKey is WRICJGINSGFSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-26(2)19-10-12-20-18(13-19)15-27-22-14-17(25(28)29-3)9-11-21(22)23(24(20)27)16-7-5-4-6-8-16/h9-14,16H,4-8,15H2,1-3H3.
What are the key properties of methyl 11-cyclohexyl-8-(dimethylamino)-6H-isoindolo[2,1-a]indole-3-carboxylate?
methyl 11-cyclohexyl-8-(dimethylamino)-6H-isoindolo[2,1-a]indole-3-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-cyclohexyl-8-(dimethylamino)-6H-isoindolo[2,1-a]indole-3-carboxylate is sourced from PubChem (CID 143523326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).