methyl 1-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]indole-3-carboxylate

C25H22N4O4 — CID 46553530

IUPACmethyl 1-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CC(=O)Nc2ccc(NC(=O)Nc3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C25H22N4O4/c1-33-24(31)21-15-29(22-10-6-5-9-20(21)22)16-23(30)26-18-11-13-19(14-12-18)28-25(32)27-17-7-3-2-4-8-17/h2-15H,16H2,1H3,(H,26,30)(H2,27,28,32)
InChIKeyKOMFCHCWTKCKJH-UHFFFAOYSA-N
MW442.48 g/mol
LogP4.71
Rot. Bonds6

About methyl 1-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]indole-3-carboxylate

methyl 1-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]indole-3-carboxylate (PubChem CID 46553530) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is methyl 1-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]indole-3-carboxylate
PubChem CID46553530
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Namemethyl 1-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CC(=O)Nc2ccc(NC(=O)Nc3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C25H22N4O4/c1-33-24(31)21-15-29(22-10-6-5-9-20(21)22)16-23(30)26-18-11-13-19(14-12-18)28-25(32)27-17-7-3-2-4-8-17/h2-15H,16H2,1H3,(H,26,30)(H2,27,28,32)
InChIKeyKOMFCHCWTKCKJH-UHFFFAOYSA-N
XLogP4.71
TPSA101.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[2-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-2-oxoethyl]indole-3-carboxylate
CID 30804609
methyl 1-[2-[4-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]indole-3-carboxylate
CID 46553810
2-(3-methoxycarbonylindol-1-yl)acetic acid
CID 4962452
2-(3-acetylindol-1-yl)-N-(4-methoxyphenyl)acetamide
CID 1088565
methyl 1-[2-oxo-2-[4-(1,2,4-triazol-1-ylmethyl)anilino]ethyl]indole-3-carboxylate
CID 30886669
methyl 1-[2-oxo-2-[3-(thiophene-2-carbonylamino)anilino]ethyl]indole-3-carboxylate
CID 29335276
methyl 1-[2-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]ethyl]indole-3-carboxylate
CID 31020646
methyl 1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]indole-3-carboxylate
CID 34232696
methyl 1-[2-oxo-2-[3-[(2-oxopyrrolidin-1-yl)methyl]anilino]ethyl]indole-3-carboxylate
CID 30875257
2-(3-benzoylindol-1-yl)-N-(4-bromophenyl)acetamide
CID 2953380
methyl 1-(2-ethoxy-2-oxoethyl)indole-3-carboxylate
CID 654649
methyl 1-[2-oxo-2-[2-(pyrrolidine-1-carbonyl)anilino]ethyl]indole-3-carboxylate
CID 46419706

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]indole-3-carboxylate?
The IUPAC name of methyl 1-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]indole-3-carboxylate (CID 46553530) is methyl 1-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]indole-3-carboxylate is COC(=O)c1cn(CC(=O)Nc2ccc(NC(=O)Nc3ccccc3)cc2)c2ccccc12.
What is the InChIKey of methyl 1-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]indole-3-carboxylate?
The InChIKey is KOMFCHCWTKCKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-33-24(31)21-15-29(22-10-6-5-9-20(21)22)16-23(30)26-18-11-13-19(14-12-18)28-25(32)27-17-7-3-2-4-8-17/h2-15H,16H2,1H3,(H,26,30)(H2,27,28,32).
What are the key properties of methyl 1-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]indole-3-carboxylate?
methyl 1-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]indole-3-carboxylate has a molecular weight of 442.48 g/mol, XLogP of 4.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]indole-3-carboxylate is sourced from PubChem (CID 46553530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).