methyl 2-(2-aminophenyl)-3-cyclohexyl-1-(3-ethoxy-3-oxoprop-1-en-2-yl)indole-6-carboxylate

C27H30N2O4 — CID 58676999

IUPACmethyl 2-(2-aminophenyl)-3-cyclohexyl-1-(3-ethoxy-3-oxoprop-1-en-2-yl)indole-6-carboxylate
SMILESC=C(C(=O)OCC)n1c(-c2ccccc2N)c(C2CCCCC2)c2ccc(C(=O)OC)cc21
InChIInChI=1S/C27H30N2O4/c1-4-33-26(30)17(2)29-23-16-19(27(31)32-3)14-15-21(23)24(18-10-6-5-7-11-18)25(29)20-12-8-9-13-22(20)28/h8-9,12-16,18H,2,4-7,10-11,28H2,1,3H3
InChIKeyWPBKLZVLNCQIPW-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.76
Rot. Bonds6

About methyl 2-(2-aminophenyl)-3-cyclohexyl-1-(3-ethoxy-3-oxoprop-1-en-2-yl)indole-6-carboxylate

methyl 2-(2-aminophenyl)-3-cyclohexyl-1-(3-ethoxy-3-oxoprop-1-en-2-yl)indole-6-carboxylate (PubChem CID 58676999) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is methyl 2-(2-aminophenyl)-3-cyclohexyl-1-(3-ethoxy-3-oxoprop-1-en-2-yl)indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-aminophenyl)-3-cyclohexyl-1-(3-ethoxy-3-oxoprop-1-en-2-yl)indole-6-carboxylate
PubChem CID58676999
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Namemethyl 2-(2-aminophenyl)-3-cyclohexyl-1-(3-ethoxy-3-oxoprop-1-en-2-yl)indole-6-carboxylate
SMILESC=C(C(=O)OCC)n1c(-c2ccccc2N)c(C2CCCCC2)c2ccc(C(=O)OC)cc21
InChIInChI=1S/C27H30N2O4/c1-4-33-26(30)17(2)29-23-16-19(27(31)32-3)14-15-21(23)24(18-10-6-5-7-11-18)25(29)20-12-8-9-13-22(20)28/h8-9,12-16,18H,2,4-7,10-11,28H2,1,3H3
InChIKeyWPBKLZVLNCQIPW-UHFFFAOYSA-N
XLogP5.76
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-(2-aminophenyl)-3-cyclohexyl-1-(3-ethoxy-3-oxoprop-1-en-2-yl)indole-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-(3-butoxy-3-oxoprop-1-en-2-yl)-3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]indole-6-carboxylate
CID 89337446
methyl 2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-3-cyclohexyl-1-(3-oxo-3-phenylmethoxyprop-1-en-2-yl)indole-6-carboxylate
CID 58677124
methyl 11-cyclohexyl-6-hydroxy-6H-isoindolo[2,1-a]indole-3-carboxylate
CID 11552259
2-bromoprop-1-ene;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate
CID 123693531
methyl 6-amino-13-cycloheptyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 143523299
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 10-amino-21-cyclohexyl-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylate
CID 68706142
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
methyl 13-cyclohexyl-6-formyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate
CID 86640307
methyl (10R)-10-amino-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 50994751

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-aminophenyl)-3-cyclohexyl-1-(3-ethoxy-3-oxoprop-1-en-2-yl)indole-6-carboxylate?
The IUPAC name of methyl 2-(2-aminophenyl)-3-cyclohexyl-1-(3-ethoxy-3-oxoprop-1-en-2-yl)indole-6-carboxylate (CID 58676999) is methyl 2-(2-aminophenyl)-3-cyclohexyl-1-(3-ethoxy-3-oxoprop-1-en-2-yl)indole-6-carboxylate.
What is the SMILES notation for methyl 2-(2-aminophenyl)-3-cyclohexyl-1-(3-ethoxy-3-oxoprop-1-en-2-yl)indole-6-carboxylate?
The canonical SMILES for methyl 2-(2-aminophenyl)-3-cyclohexyl-1-(3-ethoxy-3-oxoprop-1-en-2-yl)indole-6-carboxylate is C=C(C(=O)OCC)n1c(-c2ccccc2N)c(C2CCCCC2)c2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl 2-(2-aminophenyl)-3-cyclohexyl-1-(3-ethoxy-3-oxoprop-1-en-2-yl)indole-6-carboxylate?
The InChIKey is WPBKLZVLNCQIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-4-33-26(30)17(2)29-23-16-19(27(31)32-3)14-15-21(23)24(18-10-6-5-7-11-18)25(29)20-12-8-9-13-22(20)28/h8-9,12-16,18H,2,4-7,10-11,28H2,1,3H3.
What are the key properties of methyl 2-(2-aminophenyl)-3-cyclohexyl-1-(3-ethoxy-3-oxoprop-1-en-2-yl)indole-6-carboxylate?
methyl 2-(2-aminophenyl)-3-cyclohexyl-1-(3-ethoxy-3-oxoprop-1-en-2-yl)indole-6-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-aminophenyl)-3-cyclohexyl-1-(3-ethoxy-3-oxoprop-1-en-2-yl)indole-6-carboxylate is sourced from PubChem (CID 58676999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).