methyl 2-acetamido-3-[2-[[3-oxo-5-(2-phenylethylidene)pyrazolidin-4-ylidene]methyl]-1H-indol-3-yl]propanoate

C26H26N4O4 — CID 91234119

IUPACmethyl 2-acetamido-3-[2-[[3-oxo-5-(2-phenylethylidene)pyrazolidin-4-ylidene]methyl]-1H-indol-3-yl]propanoate
SMILESCOC(=O)C(Cc1c(C=c2c(=O)[nH][nH]c2=CCc2ccccc2)[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C26H26N4O4/c1-16(31)27-24(26(33)34-2)14-19-18-10-6-7-11-21(18)28-23(19)15-20-22(29-30-25(20)32)13-12-17-8-4-3-5-9-17/h3-11,13,15,24,28-29H,12,14H2,1-2H3,(H,27,31)(H,30,32)
InChIKeyPRLZMJWYAOBSAD-UHFFFAOYSA-N
MW458.52 g/mol
LogP1.26
Rot. Bonds7

About methyl 2-acetamido-3-[2-[[3-oxo-5-(2-phenylethylidene)pyrazolidin-4-ylidene]methyl]-1H-indol-3-yl]propanoate

methyl 2-acetamido-3-[2-[[3-oxo-5-(2-phenylethylidene)pyrazolidin-4-ylidene]methyl]-1H-indol-3-yl]propanoate (PubChem CID 91234119) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is methyl 2-acetamido-3-[2-[[3-oxo-5-(2-phenylethylidene)pyrazolidin-4-ylidene]methyl]-1H-indol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-[2-[[3-oxo-5-(2-phenylethylidene)pyrazolidin-4-ylidene]methyl]-1H-indol-3-yl]propanoate
PubChem CID91234119
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Namemethyl 2-acetamido-3-[2-[[3-oxo-5-(2-phenylethylidene)pyrazolidin-4-ylidene]methyl]-1H-indol-3-yl]propanoate
SMILESCOC(=O)C(Cc1c(C=c2c(=O)[nH][nH]c2=CCc2ccccc2)[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C26H26N4O4/c1-16(31)27-24(26(33)34-2)14-19-18-10-6-7-11-21(18)28-23(19)15-20-22(29-30-25(20)32)13-12-17-8-4-3-5-9-17/h3-11,13,15,24,28-29H,12,14H2,1-2H3,(H,27,31)(H,30,32)
InChIKeyPRLZMJWYAOBSAD-UHFFFAOYSA-N
XLogP1.26
TPSA119.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[3-oxo-5-(2-phenylethylidene)pyrazolidin-4-ylidene]methyl]-1H-indole-3-carboxylate
CID 90782203
methyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102519475
methyl (2S)-2-[(2-acetamidoacetyl)amino]-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102236809
methyl (2S)-2-acetamido-3-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propanoate
CID 102236806
methyl 2-acetamido-3-(10-bromoanthracen-9-yl)propanoate
CID 46237898
methyl (2S)-2-acetamido-3-[2-[3-[(2R)-2-acetamido-2-(butylcarbamoylamino)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]propanoate
CID 10745703
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
(2S)-2-acetamido-3-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]propanoic acid
CID 163208587
ethyl (2S)-2-acetamido-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoate
CID 165167492
methyl (2S)-2-acetamido-3-[(2R,3R)-2-[3-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]-1H-indol-2-yl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-3-yl]propanoate
CID 10723171
N,N-dimethylacetamide;ethane;methyl 2-acetamido-3-phenylpropanoate
CID 91577350
methyl (2S)-3-(2-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71092164

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-[2-[[3-oxo-5-(2-phenylethylidene)pyrazolidin-4-ylidene]methyl]-1H-indol-3-yl]propanoate?
The IUPAC name of methyl 2-acetamido-3-[2-[[3-oxo-5-(2-phenylethylidene)pyrazolidin-4-ylidene]methyl]-1H-indol-3-yl]propanoate (CID 91234119) is methyl 2-acetamido-3-[2-[[3-oxo-5-(2-phenylethylidene)pyrazolidin-4-ylidene]methyl]-1H-indol-3-yl]propanoate.
What is the SMILES notation for methyl 2-acetamido-3-[2-[[3-oxo-5-(2-phenylethylidene)pyrazolidin-4-ylidene]methyl]-1H-indol-3-yl]propanoate?
The canonical SMILES for methyl 2-acetamido-3-[2-[[3-oxo-5-(2-phenylethylidene)pyrazolidin-4-ylidene]methyl]-1H-indol-3-yl]propanoate is COC(=O)C(Cc1c(C=c2c(=O)[nH][nH]c2=CCc2ccccc2)[nH]c2ccccc12)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-[2-[[3-oxo-5-(2-phenylethylidene)pyrazolidin-4-ylidene]methyl]-1H-indol-3-yl]propanoate?
The InChIKey is PRLZMJWYAOBSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-16(31)27-24(26(33)34-2)14-19-18-10-6-7-11-21(18)28-23(19)15-20-22(29-30-25(20)32)13-12-17-8-4-3-5-9-17/h3-11,13,15,24,28-29H,12,14H2,1-2H3,(H,27,31)(H,30,32).
What are the key properties of methyl 2-acetamido-3-[2-[[3-oxo-5-(2-phenylethylidene)pyrazolidin-4-ylidene]methyl]-1H-indol-3-yl]propanoate?
methyl 2-acetamido-3-[2-[[3-oxo-5-(2-phenylethylidene)pyrazolidin-4-ylidene]methyl]-1H-indol-3-yl]propanoate has a molecular weight of 458.52 g/mol, XLogP of 1.26, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-[2-[[3-oxo-5-(2-phenylethylidene)pyrazolidin-4-ylidene]methyl]-1H-indol-3-yl]propanoate is sourced from PubChem (CID 91234119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).