methyl 2-(1H-indol-6-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoate

C29H25NO4 — CID 164889470

IUPACmethyl 2-(1H-indol-6-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2ccc(OC3CCOCC3)cc2)c1-c1ccc2cc[nH]c2c1
InChIInChI=1S/C29H25NO4/c1-32-29(31)26-4-2-3-22(28(26)23-10-9-21-13-16-30-27(21)19-23)8-5-20-6-11-24(12-7-20)34-25-14-17-33-18-15-25/h2-4,6-7,9-13,16,19,25,30H,14-15,17-18H2,1H3
InChIKeyGWIYPVSQNMQNCD-UHFFFAOYSA-N
MW451.52 g/mol
LogP5.58
Rot. Bonds4

About methyl 2-(1H-indol-6-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoate

methyl 2-(1H-indol-6-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoate (PubChem CID 164889470) has the molecular formula C29H25NO4 and a molecular weight of 451.52 g/mol. Its IUPAC name is methyl 2-(1H-indol-6-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 2-(1H-indol-6-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoate
PubChem CID164889470
Molecular FormulaC29H25NO4
Molecular Weight451.52 g/mol
Exact Mass451.18
IUPAC Namemethyl 2-(1H-indol-6-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2ccc(OC3CCOCC3)cc2)c1-c1ccc2cc[nH]c2c1
InChIInChI=1S/C29H25NO4/c1-32-29(31)26-4-2-3-22(28(26)23-10-9-21-13-16-30-27(21)19-23)8-5-20-6-11-24(12-7-20)34-25-14-17-33-18-15-25/h2-4,6-7,9-13,16,19,25,30H,14-15,17-18H2,1H3
InChIKeyGWIYPVSQNMQNCD-UHFFFAOYSA-N
XLogP5.58
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(1H-indol-6-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoate 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

2-(1H-indol-5-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoic acid
CID 122688755
3-[2-[4-(2-hydroxypropan-2-yl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 122688551
3-[2-[3-hydroxy-4-(morpholine-4-carbonyl)phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 122688653
2-(1H-indol-6-yl)-3-[2-[4-[(4-methylsulfonylphenoxy)methyl]phenyl]ethynyl]benzoic acid
CID 122688544
6-[2-[2-[4-(oxan-4-yloxymethyl)phenyl]ethynyl]-6-(2H-tetrazol-5-yl)phenyl]-1H-indole
CID 122688607
2-(1H-indol-6-yl)-3-[2-[3-(methanesulfinamido)phenyl]ethynyl]benzoic acid
CID 141455280
3-[2-[7-fluoro-1-(oxan-4-ylmethyl)indol-6-yl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 122688531
3-[2-[4-[(2-cyanophenoxy)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 122688466
2-(1H-indol-6-yl)-3-[2-(3-sulfamoylphenyl)ethynyl]benzoic acid
CID 122688718
3-[2-[4-[(4-ethylsulfonylpiperazin-1-yl)methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 122688617
2-(1H-indol-6-yl)-3-[2-[2-(1-methylsulfanylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinolin-7-yl]ethynyl]benzoic acid
CID 166656033
3-[2-[4-[[[(6R)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]amino]methyl]phenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 140930240

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1H-indol-6-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoate?
The IUPAC name of methyl 2-(1H-indol-6-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoate (CID 164889470) is methyl 2-(1H-indol-6-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 2-(1H-indol-6-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 2-(1H-indol-6-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2ccc(OC3CCOCC3)cc2)c1-c1ccc2cc[nH]c2c1.
What is the InChIKey of methyl 2-(1H-indol-6-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoate?
The InChIKey is GWIYPVSQNMQNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO4/c1-32-29(31)26-4-2-3-22(28(26)23-10-9-21-13-16-30-27(21)19-23)8-5-20-6-11-24(12-7-20)34-25-14-17-33-18-15-25/h2-4,6-7,9-13,16,19,25,30H,14-15,17-18H2,1H3.
What are the key properties of methyl 2-(1H-indol-6-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoate?
methyl 2-(1H-indol-6-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoate has a molecular weight of 451.52 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1H-indol-6-yl)-3-[2-[4-(oxan-4-yloxy)phenyl]ethynyl]benzoate is sourced from PubChem (CID 164889470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).