tert-butyl 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)indole-1-carboxylate

C20H20N4O4 — CID 168547373

IUPACtert-butyl 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)indole-1-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc2c1ccn2C(=O)OC(C)(C)C
InChIInChI=1S/C20H20N4O4/c1-20(2,3)28-19(26)23-9-8-13-14(23)6-5-7-15(13)24-11-12(10-21)16(22)17(24)18(25)27-4/h5-9,11H,22H2,1-4H3
InChIKeyQPDOFSRBCSWMMR-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.46
Rot. Bonds2

About tert-butyl 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)indole-1-carboxylate

tert-butyl 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)indole-1-carboxylate (PubChem CID 168547373) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is tert-butyl 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)indole-1-carboxylate
PubChem CID168547373
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Nametert-butyl 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)indole-1-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc2c1ccn2C(=O)OC(C)(C)C
InChIInChI=1S/C20H20N4O4/c1-20(2,3)28-19(26)23-9-8-13-14(23)6-5-7-15(13)24-11-12(10-21)16(22)17(24)18(25)27-4/h5-9,11H,22H2,1-4H3
InChIKeyQPDOFSRBCSWMMR-UHFFFAOYSA-N
XLogP3.46
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 3-amino-4-cyano-1-[2-[2-(methylamino)-2-oxoethyl]phenyl]pyrrole-2-carboxylate
CID 168548008
tert-butyl 4-[[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)anilino]methyl]piperidine-1-carboxylate
CID 168548121
methyl 3-amino-4-cyano-1-(3-methyl-2-phenoxyphenyl)pyrrole-2-carboxylate
CID 168548362
methyl 3-amino-4-cyano-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168545799
methyl 3-amino-1-[3-chloro-2-(difluoromethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168550448
methyl 3-amino-1-[2-bromo-3-(trifluoromethyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168545946
methyl 3-amino-4-cyano-1-[2-(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 168550467
methyl 3-amino-4-cyano-1-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)pyrrole-2-carboxylate
CID 168547352
tert-butyl 4-[2-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-3-methylbenzoyl]piperazine-1-carboxylate
CID 168548161
methyl 3-amino-4-cyano-1-[2-(trifluoromethylsulfanyl)phenyl]pyrrole-2-carboxylate
CID 168550163
methyl 3-amino-4-cyano-1-(2,3,4-trichlorophenyl)pyrrole-2-carboxylate
CID 168546160

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)indole-1-carboxylate (CID 168547373) is tert-butyl 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)indole-1-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cccc2c1ccn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)indole-1-carboxylate?
The InChIKey is QPDOFSRBCSWMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-20(2,3)28-19(26)23-9-8-13-14(23)6-5-7-15(13)24-11-12(10-21)16(22)17(24)18(25)27-4/h5-9,11H,22H2,1-4H3.
What are the key properties of tert-butyl 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)indole-1-carboxylate?
tert-butyl 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)indole-1-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)indole-1-carboxylate is sourced from PubChem (CID 168547373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).