ethyl 3-[bis(methoxycarbonylamino)methylideneamino]-5-fluoro-1H-indole-2-carboxylate

C16H17FN4O6 — CID 177265540

IUPACethyl 3-[bis(methoxycarbonylamino)methylideneamino]-5-fluoro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(F)cc2c1N=C(NC(=O)OC)NC(=O)OC
InChIInChI=1S/C16H17FN4O6/c1-4-27-13(22)12-11(9-7-8(17)5-6-10(9)18-12)19-14(20-15(23)25-2)21-16(24)26-3/h5-7,18H,4H2,1-3H3,(H2,19,20,21,23,24)
InChIKeyXWKDIIYLSNFJFQ-UHFFFAOYSA-N
MW380.33 g/mol
LogP2.18
Rot. Bonds3

About ethyl 3-[bis(methoxycarbonylamino)methylideneamino]-5-fluoro-1H-indole-2-carboxylate

ethyl 3-[bis(methoxycarbonylamino)methylideneamino]-5-fluoro-1H-indole-2-carboxylate (PubChem CID 177265540) has the molecular formula C16H17FN4O6 and a molecular weight of 380.33 g/mol. Its IUPAC name is ethyl 3-[bis(methoxycarbonylamino)methylideneamino]-5-fluoro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[bis(methoxycarbonylamino)methylideneamino]-5-fluoro-1H-indole-2-carboxylate
PubChem CID177265540
Molecular FormulaC16H17FN4O6
Molecular Weight380.33 g/mol
Exact Mass380.11
IUPAC Nameethyl 3-[bis(methoxycarbonylamino)methylideneamino]-5-fluoro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(F)cc2c1N=C(NC(=O)OC)NC(=O)OC
InChIInChI=1S/C16H17FN4O6/c1-4-27-13(22)12-11(9-7-8(17)5-6-10(9)18-12)19-14(20-15(23)25-2)21-16(24)26-3/h5-7,18H,4H2,1-3H3,(H2,19,20,21,23,24)
InChIKeyXWKDIIYLSNFJFQ-UHFFFAOYSA-N
XLogP2.18
TPSA131.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate
CID 138980470
ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate
CID 18986264
ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-5-fluoro-1H-indole-2-carboxylate
CID 18780544
ethyl 3-[1-(dimethylamino)ethylideneamino]-5-methyl-1H-indole-2-carboxylate
CID 651973
ethyl 3-(ethylcarbamothioylamino)-5-fluoro-1H-indole-2-carboxylate
CID 947424
ethyl 3-isothiocyanato-5-methoxy-1H-indole-2-carboxylate
CID 53337739
ethyl 6-fluoro-4-oxo-1H-quinoline-2-carboxylate
CID 22425219
ethyl 3-(1-ethoxyethylideneamino)-1H-indole-2-carboxylate
CID 11065638
methyl 3,5-difluoro-1H-indole-2-carboxylate
CID 139034030
methyl 5-fluoro-3-methoxy-1H-indole-2-carboxylate
CID 146173958
ethyl 5-fluoro-3-[(2-morpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate
CID 6944328
ethyl 5-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)diazenyl]-1H-indole-2-carboxylate
CID 4203156

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[bis(methoxycarbonylamino)methylideneamino]-5-fluoro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[bis(methoxycarbonylamino)methylideneamino]-5-fluoro-1H-indole-2-carboxylate (CID 177265540) is ethyl 3-[bis(methoxycarbonylamino)methylideneamino]-5-fluoro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[bis(methoxycarbonylamino)methylideneamino]-5-fluoro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[bis(methoxycarbonylamino)methylideneamino]-5-fluoro-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(F)cc2c1N=C(NC(=O)OC)NC(=O)OC.
What is the InChIKey of ethyl 3-[bis(methoxycarbonylamino)methylideneamino]-5-fluoro-1H-indole-2-carboxylate?
The InChIKey is XWKDIIYLSNFJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O6/c1-4-27-13(22)12-11(9-7-8(17)5-6-10(9)18-12)19-14(20-15(23)25-2)21-16(24)26-3/h5-7,18H,4H2,1-3H3,(H2,19,20,21,23,24).
What are the key properties of ethyl 3-[bis(methoxycarbonylamino)methylideneamino]-5-fluoro-1H-indole-2-carboxylate?
ethyl 3-[bis(methoxycarbonylamino)methylideneamino]-5-fluoro-1H-indole-2-carboxylate has a molecular weight of 380.33 g/mol, XLogP of 2.18, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[bis(methoxycarbonylamino)methylideneamino]-5-fluoro-1H-indole-2-carboxylate is sourced from PubChem (CID 177265540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).