methyl 1-[2-[4-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]indole-3-carboxylate

C22H21N3O4 — CID 46553810

IUPACmethyl 1-[2-[4-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CC(=O)Nc2ccc(C(=O)NC3CC3)cc2)c2ccccc12
InChIInChI=1S/C22H21N3O4/c1-29-22(28)18-12-25(19-5-3-2-4-17(18)19)13-20(26)23-15-8-6-14(7-9-15)21(27)24-16-10-11-16/h2-9,12,16H,10-11,13H2,1H3,(H,23,26)(H,24,27)
InChIKeyFJJQZZZJEMKTKS-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.96
Rot. Bonds6

About methyl 1-[2-[4-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]indole-3-carboxylate

methyl 1-[2-[4-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]indole-3-carboxylate (PubChem CID 46553810) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is methyl 1-[2-[4-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[4-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]indole-3-carboxylate
PubChem CID46553810
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Namemethyl 1-[2-[4-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(CC(=O)Nc2ccc(C(=O)NC3CC3)cc2)c2ccccc12
InChIInChI=1S/C22H21N3O4/c1-29-22(28)18-12-25(19-5-3-2-4-17(18)19)13-20(26)23-15-8-6-14(7-9-15)21(27)24-16-10-11-16/h2-9,12,16H,10-11,13H2,1H3,(H,23,26)(H,24,27)
InChIKeyFJJQZZZJEMKTKS-UHFFFAOYSA-N
XLogP2.96
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]indole-3-carboxylate
CID 46553530
methyl 1-[2-(cyclohexylamino)-2-oxoethyl]indole-3-carboxylate
CID 645611
methyl 1-[2-(cycloheptylamino)-2-oxoethyl]indole-3-carboxylate
CID 848129
methyl 1-[2-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-2-oxoethyl]indole-3-carboxylate
CID 30804609
N-cyclopropyl-4-[[2-(9-oxoacridin-10-yl)acetyl]amino]benzamide
CID 26053126
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
2-(3-methoxycarbonylindol-1-yl)acetic acid
CID 4962452
N-cyclopropyl-2-[3-(2,2-dimethylpropanoyl)indol-1-yl]acetamide
CID 4028183
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
2-(3-benzoylindol-1-yl)-N-(4-bromophenyl)acetamide
CID 2953380

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[4-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]indole-3-carboxylate?
The IUPAC name of methyl 1-[2-[4-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]indole-3-carboxylate (CID 46553810) is methyl 1-[2-[4-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[4-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[2-[4-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]indole-3-carboxylate is COC(=O)c1cn(CC(=O)Nc2ccc(C(=O)NC3CC3)cc2)c2ccccc12.
What is the InChIKey of methyl 1-[2-[4-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]indole-3-carboxylate?
The InChIKey is FJJQZZZJEMKTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-29-22(28)18-12-25(19-5-3-2-4-17(18)19)13-20(26)23-15-8-6-14(7-9-15)21(27)24-16-10-11-16/h2-9,12,16H,10-11,13H2,1H3,(H,23,26)(H,24,27).
What are the key properties of methyl 1-[2-[4-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]indole-3-carboxylate?
methyl 1-[2-[4-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]indole-3-carboxylate has a molecular weight of 391.43 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[4-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]indole-3-carboxylate is sourced from PubChem (CID 46553810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).