methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoate

C27H24N2O5S — CID 10767330

IUPACmethyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C#Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C27H24N2O5S/c1-33-22-13-9-19(10-14-22)7-8-20-11-15-23(16-12-20)35(31,32)29-26(27(30)34-2)17-21-18-28-25-6-4-3-5-24(21)25/h3-6,9-16,18,26,28-29H,17H2,1-2H3/t26-/m1/s1
InChIKeyXCNBFKOWZVSFES-AREMUKBSSA-N
MW488.57 g/mol
LogP3.64
Rot. Bonds7

About methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoate

methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoate (PubChem CID 10767330) has the molecular formula C27H24N2O5S and a molecular weight of 488.57 g/mol. Its IUPAC name is methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoate
PubChem CID10767330
Molecular FormulaC27H24N2O5S
Molecular Weight488.57 g/mol
Exact Mass488.14
IUPAC Namemethyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoate
SMILESCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C#Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C27H24N2O5S/c1-33-22-13-9-19(10-14-22)7-8-20-11-15-23(16-12-20)35(31,32)29-26(27(30)34-2)17-21-18-28-25-6-4-3-5-24(21)25/h3-6,9-16,18,26,28-29H,17H2,1-2H3/t26-/m1/s1
InChIKeyXCNBFKOWZVSFES-AREMUKBSSA-N
XLogP3.64
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoate with MolForge

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Related Compounds

methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-[4-(2-methylpropyl)phenyl]ethynyl]phenyl]sulfonylamino]propanoate
CID 67589664
methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-[4-(3-methoxy-3-oxopropyl)phenyl]ethynyl]phenyl]sulfonylamino]propanoate
CID 67589103
3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 5144045
(2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]-3-nitrophenyl]sulfonylamino]propanoic acid
CID 10506125
methyl (2R)-2-[(4-ethenylphenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoate
CID 11794436
methyl 3-(5-methoxy-1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 134909144
1-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-1-(4-methoxyphenyl)urea
CID 155168532
1-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-methoxyphenyl)urea
CID 155168534
methyl (2R)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)methylamino]propanoate
CID 53306565
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] 3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 4315509
methyl (2S)-3-(1H-indol-3-yl)-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 10046547

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoate?
The IUPAC name of methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoate (CID 10767330) is methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoate.
What is the SMILES notation for methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoate?
The canonical SMILES for methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoate is COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C#Cc2ccc(OC)cc2)cc1.
What is the InChIKey of methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoate?
The InChIKey is XCNBFKOWZVSFES-AREMUKBSSA-N. The full InChI is InChI=1S/C27H24N2O5S/c1-33-22-13-9-19(10-14-22)7-8-20-11-15-23(16-12-20)35(31,32)29-26(27(30)34-2)17-21-18-28-25-6-4-3-5-24(21)25/h3-6,9-16,18,26,28-29H,17H2,1-2H3/t26-/m1/s1.
What are the key properties of methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoate?
methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoate has a molecular weight of 488.57 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(1H-indol-3-yl)-2-[[4-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 10767330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).