dimethyl 13-cyclohexyl-4-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate

C28H29NO5 — CID 59682114

IUPACdimethyl 13-cyclohexyl-4-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate
SMILESCOC(=O)C1=Cc2c(OC)cccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC)cc3n2C1
InChIInChI=1S/C28H29NO5/c1-32-24-11-7-10-20-22(24)14-19(28(31)34-3)16-29-23-15-18(27(30)33-2)12-13-21(23)25(26(20)29)17-8-5-4-6-9-17/h7,10-15,17H,4-6,8-9,16H2,1-3H3
InChIKeyLHGICIFWJVFZSO-UHFFFAOYSA-N
MW459.54 g/mol
LogP5.72
Rot. Bonds4

About dimethyl 13-cyclohexyl-4-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate

dimethyl 13-cyclohexyl-4-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate (PubChem CID 59682114) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is dimethyl 13-cyclohexyl-4-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl 13-cyclohexyl-4-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate
PubChem CID59682114
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Namedimethyl 13-cyclohexyl-4-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate
SMILESCOC(=O)C1=Cc2c(OC)cccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC)cc3n2C1
InChIInChI=1S/C28H29NO5/c1-32-24-11-7-10-20-22(24)14-19(28(31)34-3)16-29-23-15-18(27(30)33-2)12-13-21(23)25(26(20)29)17-8-5-4-6-9-17/h7,10-15,17H,4-6,8-9,16H2,1-3H3
InChIKeyLHGICIFWJVFZSO-UHFFFAOYSA-N
XLogP5.72
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl 13-cyclohexyl-4-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate with MolForge

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Related Compounds

methyl 13-cyclohexyl-6-oxo-5,7-dihydroindolo[2,1-a][2]benzazepine-10-carboxylate
CID 58765241
13-cyclohexyl-3-hydroxy-6-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 67109227
10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate
CID 59837558
methyl 13-cyclohexyl-6-[(3S)-3-methylpyrrolidine-1-carbonyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 143427262
methyl 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 58765165
methyl 11-cyclohexyl-6-hydroxy-6H-isoindolo[2,1-a]indole-3-carboxylate
CID 11552259
methyl (8S,10R)-19-cyclohexyl-6-methoxy-10-(3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carbonyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylate
CID 25018830
methyl 11-cyclohexyl-8-(dimethylamino)-6H-isoindolo[2,1-a]indole-3-carboxylate
CID 143523326
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 6-amino-13-cycloheptyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 143523299
methyl 19-cyclohexyl-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 68699880
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

Frequently Asked Questions

What is the IUPAC name of dimethyl 13-cyclohexyl-4-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate?
The IUPAC name of dimethyl 13-cyclohexyl-4-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate (CID 59682114) is dimethyl 13-cyclohexyl-4-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate.
What is the SMILES notation for dimethyl 13-cyclohexyl-4-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate?
The canonical SMILES for dimethyl 13-cyclohexyl-4-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate is COC(=O)C1=Cc2c(OC)cccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC)cc3n2C1.
What is the InChIKey of dimethyl 13-cyclohexyl-4-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate?
The InChIKey is LHGICIFWJVFZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5/c1-32-24-11-7-10-20-22(24)14-19(28(31)34-3)16-29-23-15-18(27(30)33-2)12-13-21(23)25(26(20)29)17-8-5-4-6-9-17/h7,10-15,17H,4-6,8-9,16H2,1-3H3.
What are the key properties of dimethyl 13-cyclohexyl-4-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate?
dimethyl 13-cyclohexyl-4-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate has a molecular weight of 459.54 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 13-cyclohexyl-4-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate is sourced from PubChem (CID 59682114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).