ethyl N-(ethoxycarbonylamino)-N-(1-methyl-2-oxo-3-phenylindol-3-yl)carbamate

C21H23N3O5 — CID 177395092

IUPACethyl N-(ethoxycarbonylamino)-N-(1-methyl-2-oxo-3-phenylindol-3-yl)carbamate
SMILESCCOC(=O)NN(C(=O)OCC)C1(c2ccccc2)C(=O)N(C)c2ccccc21
InChIInChI=1S/C21H23N3O5/c1-4-28-19(26)22-24(20(27)29-5-2)21(15-11-7-6-8-12-15)16-13-9-10-14-17(16)23(3)18(21)25/h6-14H,4-5H2,1-3H3,(H,22,26)
InChIKeyVUVSSUJJEQTEOV-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.03
Rot. Bonds4

About ethyl N-(ethoxycarbonylamino)-N-(1-methyl-2-oxo-3-phenylindol-3-yl)carbamate

ethyl N-(ethoxycarbonylamino)-N-(1-methyl-2-oxo-3-phenylindol-3-yl)carbamate (PubChem CID 177395092) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is ethyl N-(ethoxycarbonylamino)-N-(1-methyl-2-oxo-3-phenylindol-3-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(ethoxycarbonylamino)-N-(1-methyl-2-oxo-3-phenylindol-3-yl)carbamate
PubChem CID177395092
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Nameethyl N-(ethoxycarbonylamino)-N-(1-methyl-2-oxo-3-phenylindol-3-yl)carbamate
SMILESCCOC(=O)NN(C(=O)OCC)C1(c2ccccc2)C(=O)N(C)c2ccccc21
InChIInChI=1S/C21H23N3O5/c1-4-28-19(26)22-24(20(27)29-5-2)21(15-11-7-6-8-12-15)16-13-9-10-14-17(16)23(3)18(21)25/h6-14H,4-5H2,1-3H3,(H,22,26)
InChIKeyVUVSSUJJEQTEOV-UHFFFAOYSA-N
XLogP3.03
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[(3S)-1-benzyl-3-(2-methylprop-2-enyl)-2-oxoindol-3-yl]-N-(ethoxycarbonylamino)carbamate
CID 44556796
tert-butyl 3-benzyl-3-[ethoxycarbonyl-(ethoxycarbonylamino)amino]-2-oxoindole-1-carboxylate
CID 44557496
ethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate
CID 135043371
ethyl (3R)-1-methyl-2-oxo-3-(2-oxo-1,2-diphenylethyl)indole-3-carboxylate
CID 102434104
ethyl 3-(1,3-dimethyl-2-oxoindol-3-yl)prop-2-ynoate
CID 134966925
ethyl (2'S,3S)-1-methyl-2-oxospiro[indole-3,3'-oxirane]-2'-carboxylate
CID 102223024
tert-butyl (3R)-3-(4-tert-butylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-2-oxoindole-1-carboxylate
CID 102262764
ethyl N-[(3S)-1-(1'-methyl-2'-oxospiro[cyclohexane-4,3'-indole]-1-yl)pyrrolidin-3-yl]carbamate
CID 134439134
5-O'-ethyl 3-O'-methyl (3R)-2'-amino-1,6'-dimethyl-2-oxospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
CID 1215547
ethyl 2-(1,3,3-trimethylindol-2-ylidene)acetate
CID 3275142
ethyl (Z)-2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)-5-phenylpent-2-en-4-ynoate
CID 134853623
methyl (3S)-3-[(3S)-3-methoxycarbonyl-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindole-3-carboxylate
CID 122219444

Frequently Asked Questions

What is the IUPAC name of ethyl N-(ethoxycarbonylamino)-N-(1-methyl-2-oxo-3-phenylindol-3-yl)carbamate?
The IUPAC name of ethyl N-(ethoxycarbonylamino)-N-(1-methyl-2-oxo-3-phenylindol-3-yl)carbamate (CID 177395092) is ethyl N-(ethoxycarbonylamino)-N-(1-methyl-2-oxo-3-phenylindol-3-yl)carbamate.
What is the SMILES notation for ethyl N-(ethoxycarbonylamino)-N-(1-methyl-2-oxo-3-phenylindol-3-yl)carbamate?
The canonical SMILES for ethyl N-(ethoxycarbonylamino)-N-(1-methyl-2-oxo-3-phenylindol-3-yl)carbamate is CCOC(=O)NN(C(=O)OCC)C1(c2ccccc2)C(=O)N(C)c2ccccc21.
What is the InChIKey of ethyl N-(ethoxycarbonylamino)-N-(1-methyl-2-oxo-3-phenylindol-3-yl)carbamate?
The InChIKey is VUVSSUJJEQTEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-4-28-19(26)22-24(20(27)29-5-2)21(15-11-7-6-8-12-15)16-13-9-10-14-17(16)23(3)18(21)25/h6-14H,4-5H2,1-3H3,(H,22,26).
What are the key properties of ethyl N-(ethoxycarbonylamino)-N-(1-methyl-2-oxo-3-phenylindol-3-yl)carbamate?
ethyl N-(ethoxycarbonylamino)-N-(1-methyl-2-oxo-3-phenylindol-3-yl)carbamate has a molecular weight of 397.43 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(ethoxycarbonylamino)-N-(1-methyl-2-oxo-3-phenylindol-3-yl)carbamate is sourced from PubChem (CID 177395092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).