ethyl 5-(carbamoylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate

C20H28N4O5 — CID 66999381

IUPACethyl 5-(carbamoylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(NC(N)=O)cc2c1CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H28N4O5/c1-5-28-17(25)16-13(7-6-10-22-19(27)29-20(2,3)4)14-11-12(23-18(21)26)8-9-15(14)24-16/h8-9,11,24H,5-7,10H2,1-4H3,(H,22,27)(H3,21,23,26)
InChIKeyDQMRDSZBARDDCU-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.29
Rot. Bonds7

About ethyl 5-(carbamoylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate

ethyl 5-(carbamoylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate (PubChem CID 66999381) has the molecular formula C20H28N4O5 and a molecular weight of 404.47 g/mol. Its IUPAC name is ethyl 5-(carbamoylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(carbamoylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate
PubChem CID66999381
Molecular FormulaC20H28N4O5
Molecular Weight404.47 g/mol
Exact Mass404.21
IUPAC Nameethyl 5-(carbamoylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(NC(N)=O)cc2c1CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H28N4O5/c1-5-28-17(25)16-13(7-6-10-22-19(27)29-20(2,3)4)14-11-12(23-18(21)26)8-9-15(14)24-16/h8-9,11,24H,5-7,10H2,1-4H3,(H,22,27)(H3,21,23,26)
InChIKeyDQMRDSZBARDDCU-UHFFFAOYSA-N
XLogP3.29
TPSA135.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-phenylmethoxy-1H-indole-2-carboxylate
CID 58172045
tert-butyl N-[2-[2-(ethylcarbamoyl)-5-methoxy-1H-indol-3-yl]ethyl]carbamate
CID 118248881
4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid
CID 58172092
ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate
CID 18986264
tert-butyl N-[4-(3,4-dimethylanilino)-4-oxobutyl]carbamate
CID 9138446
ethyl 3-[(dimethylamino)methyl]-5-methyl-1H-indole-2-carboxylate
CID 938498
tert-butyl N-[4-[[amino-(3,4-dimethylanilino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110027006
tert-butyl N-[3-[2,5-diamino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propyl]carbamate
CID 143983002
ethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate
CID 11974884
2-(3,5-dimethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid
CID 22120674
ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 139721385
tert-butyl N-[4-(4-methyl-3-sulfamoylanilino)-4-oxobutyl]carbamate
CID 55408911

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(carbamoylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-(carbamoylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate (CID 66999381) is ethyl 5-(carbamoylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-(carbamoylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-(carbamoylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(NC(N)=O)cc2c1CCCNC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 5-(carbamoylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate?
The InChIKey is DQMRDSZBARDDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5/c1-5-28-17(25)16-13(7-6-10-22-19(27)29-20(2,3)4)14-11-12(23-18(21)26)8-9-15(14)24-16/h8-9,11,24H,5-7,10H2,1-4H3,(H,22,27)(H3,21,23,26).
What are the key properties of ethyl 5-(carbamoylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate?
ethyl 5-(carbamoylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate has a molecular weight of 404.47 g/mol, XLogP of 3.29, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(carbamoylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate is sourced from PubChem (CID 66999381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).