1-[4-[3,3-bis(3-ethynoxy-4-prop-2-ynoxyphenyl)-2-oxoindol-1-yl]butyl]-3-[3,4-bis(prop-2-ynoxy)phenyl]-3-(3-ethynoxy-4-prop-2-ynoxyphenyl)indol-2-one

C65H46N2O10 — CID 170054158

IUPAC1-[4-[3,3-bis(3-ethynoxy-4-prop-2-ynoxyphenyl)-2-oxoindol-1-yl]butyl]-3-[3,4-bis(prop-2-ynoxy)phenyl]-3-(3-ethynoxy-4-prop-2-ynoxyphenyl)indol-2-one
SMILESC#CCOc1ccc(C2(c3ccc(OCC#C)c(OC#C)c3)C(=O)N(CCCCN3C(=O)C(c4ccc(OCC#C)c(OC#C)c4)(c4ccc(OCC#C)c(OCC#C)c4)c4ccccc43)c3ccccc32)cc1OC#C
InChIInChI=1S/C65H46N2O10/c1-9-37-73-54-31-27-46(42-58(54)70-14-6)64(47-28-32-55(74-38-10-2)59(43-47)71-15-7)50-23-17-19-25-52(50)66(62(64)68)35-21-22-36-67-53-26-20-18-24-51(53)65(63(67)69,48-29-33-56(75-39-11-3)60(44-48)72-16-8)49-30-34-57(76-40-12-4)61(45-49)77-41-13-5/h1-8,17-20,23-34,42-45H,21-22,35-41H2
InChIKeyJBHLDJUSIUQZDO-UHFFFAOYSA-N
MW1015.09 g/mol
LogP8.50
Rot. Bonds22

About 1-[4-[3,3-bis(3-ethynoxy-4-prop-2-ynoxyphenyl)-2-oxoindol-1-yl]butyl]-3-[3,4-bis(prop-2-ynoxy)phenyl]-3-(3-ethynoxy-4-prop-2-ynoxyphenyl)indol-2-one

1-[4-[3,3-bis(3-ethynoxy-4-prop-2-ynoxyphenyl)-2-oxoindol-1-yl]butyl]-3-[3,4-bis(prop-2-ynoxy)phenyl]-3-(3-ethynoxy-4-prop-2-ynoxyphenyl)indol-2-one (PubChem CID 170054158) has the molecular formula C65H46N2O10 and a molecular weight of 1015.09 g/mol. Its IUPAC name is 1-[4-[3,3-bis(3-ethynoxy-4-prop-2-ynoxyphenyl)-2-oxoindol-1-yl]butyl]-3-[3,4-bis(prop-2-ynoxy)phenyl]-3-(3-ethynoxy-4-prop-2-ynoxyphenyl)indol-2-one.

Molecular Properties

Compound Name1-[4-[3,3-bis(3-ethynoxy-4-prop-2-ynoxyphenyl)-2-oxoindol-1-yl]butyl]-3-[3,4-bis(prop-2-ynoxy)phenyl]-3-(3-ethynoxy-4-prop-2-ynoxyphenyl)indol-2-one
PubChem CID170054158
Molecular FormulaC65H46N2O10
Molecular Weight1015.09 g/mol
Exact Mass1014.32
IUPAC Name1-[4-[3,3-bis(3-ethynoxy-4-prop-2-ynoxyphenyl)-2-oxoindol-1-yl]butyl]-3-[3,4-bis(prop-2-ynoxy)phenyl]-3-(3-ethynoxy-4-prop-2-ynoxyphenyl)indol-2-one
SMILESC#CCOc1ccc(C2(c3ccc(OCC#C)c(OC#C)c3)C(=O)N(CCCCN3C(=O)C(c4ccc(OCC#C)c(OC#C)c4)(c4ccc(OCC#C)c(OCC#C)c4)c4ccccc43)c3ccccc32)cc1OC#C
InChIInChI=1S/C65H46N2O10/c1-9-37-73-54-31-27-46(42-58(54)70-14-6)64(47-28-32-55(74-38-10-2)59(43-47)71-15-7)50-23-17-19-25-52(50)66(62(64)68)35-21-22-36-67-53-26-20-18-24-51(53)65(63(67)69,48-29-33-56(75-39-11-3)60(44-48)72-16-8)49-30-34-57(76-40-12-4)61(45-49)77-41-13-5/h1-8,17-20,23-34,42-45H,21-22,35-41H2
InChIKeyJBHLDJUSIUQZDO-UHFFFAOYSA-N
XLogP8.50
TPSA114.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.09
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-[3,3-bis(3-ethynoxy-4-prop-2-ynoxyphenyl)-2-oxoindol-1-yl]butyl]-3-[3,4-bis(prop-2-ynoxy)phenyl]-3-(3-ethynoxy-4-prop-2-ynoxyphenyl)indol-2-one 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

1-[4-[3,3-bis(4-hydroxyphenyl)-2-oxoindol-1-yl]butyl]-3,3-bis(4-hydroxyphenyl)indol-2-one
CID 169008050
1-but-3-ynyl-3,3-dimethylindol-2-one
CID 80500280
3,3-bis(4-methoxy-3-methylphenyl)-1-methylindol-2-one
CID 2893867
1-(5-bromopentyl)-3,3-dimethylindol-2-one
CID 80500399
1-(3-methoxypropyl)-3,3-dimethylindol-2-one
CID 66707162
(3S)-1-butyl-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 7281128
1-(3-bromopropyl)-3,3-dimethylindol-2-one
CID 15881759
1-(3-chloropropyl)-3-fluoro-3-methylindol-2-one
CID 66652531
1-benzyl-3,3-bis(4-hydroxy-3-methylphenyl)indol-2-one
CID 2802496
(3R)-1-[3-(2,4-dichlorophenoxy)propyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 7444611
(3S)-1-[3-(2,4-dichlorophenoxy)propyl]-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 7444610
1-[3-(2-methoxyphenoxy)propyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 155914854

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,3-bis(3-ethynoxy-4-prop-2-ynoxyphenyl)-2-oxoindol-1-yl]butyl]-3-[3,4-bis(prop-2-ynoxy)phenyl]-3-(3-ethynoxy-4-prop-2-ynoxyphenyl)indol-2-one?
The IUPAC name of 1-[4-[3,3-bis(3-ethynoxy-4-prop-2-ynoxyphenyl)-2-oxoindol-1-yl]butyl]-3-[3,4-bis(prop-2-ynoxy)phenyl]-3-(3-ethynoxy-4-prop-2-ynoxyphenyl)indol-2-one (CID 170054158) is 1-[4-[3,3-bis(3-ethynoxy-4-prop-2-ynoxyphenyl)-2-oxoindol-1-yl]butyl]-3-[3,4-bis(prop-2-ynoxy)phenyl]-3-(3-ethynoxy-4-prop-2-ynoxyphenyl)indol-2-one.
What is the SMILES notation for 1-[4-[3,3-bis(3-ethynoxy-4-prop-2-ynoxyphenyl)-2-oxoindol-1-yl]butyl]-3-[3,4-bis(prop-2-ynoxy)phenyl]-3-(3-ethynoxy-4-prop-2-ynoxyphenyl)indol-2-one?
The canonical SMILES for 1-[4-[3,3-bis(3-ethynoxy-4-prop-2-ynoxyphenyl)-2-oxoindol-1-yl]butyl]-3-[3,4-bis(prop-2-ynoxy)phenyl]-3-(3-ethynoxy-4-prop-2-ynoxyphenyl)indol-2-one is C#CCOc1ccc(C2(c3ccc(OCC#C)c(OC#C)c3)C(=O)N(CCCCN3C(=O)C(c4ccc(OCC#C)c(OC#C)c4)(c4ccc(OCC#C)c(OCC#C)c4)c4ccccc43)c3ccccc32)cc1OC#C.
What is the InChIKey of 1-[4-[3,3-bis(3-ethynoxy-4-prop-2-ynoxyphenyl)-2-oxoindol-1-yl]butyl]-3-[3,4-bis(prop-2-ynoxy)phenyl]-3-(3-ethynoxy-4-prop-2-ynoxyphenyl)indol-2-one?
The InChIKey is JBHLDJUSIUQZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H46N2O10/c1-9-37-73-54-31-27-46(42-58(54)70-14-6)64(47-28-32-55(74-38-10-2)59(43-47)71-15-7)50-23-17-19-25-52(50)66(62(64)68)35-21-22-36-67-53-26-20-18-24-51(53)65(63(67)69,48-29-33-56(75-39-11-3)60(44-48)72-16-8)49-30-34-57(76-40-12-4)61(45-49)77-41-13-5/h1-8,17-20,23-34,42-45H,21-22,35-41H2.
What are the key properties of 1-[4-[3,3-bis(3-ethynoxy-4-prop-2-ynoxyphenyl)-2-oxoindol-1-yl]butyl]-3-[3,4-bis(prop-2-ynoxy)phenyl]-3-(3-ethynoxy-4-prop-2-ynoxyphenyl)indol-2-one?
1-[4-[3,3-bis(3-ethynoxy-4-prop-2-ynoxyphenyl)-2-oxoindol-1-yl]butyl]-3-[3,4-bis(prop-2-ynoxy)phenyl]-3-(3-ethynoxy-4-prop-2-ynoxyphenyl)indol-2-one has a molecular weight of 1015.09 g/mol, XLogP of 8.50, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,3-bis(3-ethynoxy-4-prop-2-ynoxyphenyl)-2-oxoindol-1-yl]butyl]-3-[3,4-bis(prop-2-ynoxy)phenyl]-3-(3-ethynoxy-4-prop-2-ynoxyphenyl)indol-2-one is sourced from PubChem (CID 170054158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).