methyl 1-(3-butoxy-3-oxoprop-1-en-2-yl)-3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]indole-6-carboxylate

C30H35NO5 — CID 89337446

IUPACmethyl 1-(3-butoxy-3-oxoprop-1-en-2-yl)-3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]indole-6-carboxylate
SMILESC=C(C(=O)OCCCC)n1c(-c2ccccc2CO)c(C2CCCCC2)c2ccc(C(=O)OC)cc21
InChIInChI=1S/C30H35NO5/c1-4-5-17-36-29(33)20(2)31-26-18-22(30(34)35-3)15-16-25(26)27(21-11-7-6-8-12-21)28(31)24-14-10-9-13-23(24)19-32/h9-10,13-16,18,21,32H,2,4-8,11-12,17,19H2,1,3H3
InChIKeyYBWDTOKZNJEJRA-UHFFFAOYSA-N
MW489.61 g/mol
LogP6.45
Rot. Bonds9

About methyl 1-(3-butoxy-3-oxoprop-1-en-2-yl)-3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]indole-6-carboxylate

methyl 1-(3-butoxy-3-oxoprop-1-en-2-yl)-3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]indole-6-carboxylate (PubChem CID 89337446) has the molecular formula C30H35NO5 and a molecular weight of 489.61 g/mol. Its IUPAC name is methyl 1-(3-butoxy-3-oxoprop-1-en-2-yl)-3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-butoxy-3-oxoprop-1-en-2-yl)-3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]indole-6-carboxylate
PubChem CID89337446
Molecular FormulaC30H35NO5
Molecular Weight489.61 g/mol
Exact Mass489.25
IUPAC Namemethyl 1-(3-butoxy-3-oxoprop-1-en-2-yl)-3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]indole-6-carboxylate
SMILESC=C(C(=O)OCCCC)n1c(-c2ccccc2CO)c(C2CCCCC2)c2ccc(C(=O)OC)cc21
InChIInChI=1S/C30H35NO5/c1-4-5-17-36-29(33)20(2)31-26-18-22(30(34)35-3)15-16-25(26)27(21-11-7-6-8-12-21)28(31)24-14-10-9-13-23(24)19-32/h9-10,13-16,18,21,32H,2,4-8,11-12,17,19H2,1,3H3
InChIKeyYBWDTOKZNJEJRA-UHFFFAOYSA-N
XLogP6.45
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.61
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 1-(3-butoxy-3-oxoprop-1-en-2-yl)-3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]indole-6-carboxylate 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

methyl 2-(2-aminophenyl)-3-cyclohexyl-1-(3-ethoxy-3-oxoprop-1-en-2-yl)indole-6-carboxylate
CID 58676999
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
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 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 3-cyclohexyl-2-methyl-1-tributylstannylindole-6-carboxylate
CID 66969307
methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate
CID 23152709
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 1-(3-butoxy-3-oxoprop-1-en-2-yl)-3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]indole-6-carboxylate?
The IUPAC name of methyl 1-(3-butoxy-3-oxoprop-1-en-2-yl)-3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]indole-6-carboxylate (CID 89337446) is methyl 1-(3-butoxy-3-oxoprop-1-en-2-yl)-3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]indole-6-carboxylate.
What is the SMILES notation for methyl 1-(3-butoxy-3-oxoprop-1-en-2-yl)-3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]indole-6-carboxylate?
The canonical SMILES for methyl 1-(3-butoxy-3-oxoprop-1-en-2-yl)-3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]indole-6-carboxylate is C=C(C(=O)OCCCC)n1c(-c2ccccc2CO)c(C2CCCCC2)c2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl 1-(3-butoxy-3-oxoprop-1-en-2-yl)-3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]indole-6-carboxylate?
The InChIKey is YBWDTOKZNJEJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO5/c1-4-5-17-36-29(33)20(2)31-26-18-22(30(34)35-3)15-16-25(26)27(21-11-7-6-8-12-21)28(31)24-14-10-9-13-23(24)19-32/h9-10,13-16,18,21,32H,2,4-8,11-12,17,19H2,1,3H3.
What are the key properties of methyl 1-(3-butoxy-3-oxoprop-1-en-2-yl)-3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]indole-6-carboxylate?
methyl 1-(3-butoxy-3-oxoprop-1-en-2-yl)-3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]indole-6-carboxylate has a molecular weight of 489.61 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-butoxy-3-oxoprop-1-en-2-yl)-3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]indole-6-carboxylate is sourced from PubChem (CID 89337446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).