methyl 2-amino-3-cyano-1H-indole-4-carboxylate

C11H9N3O2 — CID 156877058

IUPACmethyl 2-amino-3-cyano-1H-indole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(N)c(C#N)c12
InChIInChI=1S/C11H9N3O2/c1-16-11(15)6-3-2-4-8-9(6)7(5-12)10(13)14-8/h2-4,14H,13H2,1H3
InChIKeyNSCCBXNBIVOSSG-UHFFFAOYSA-N
MW215.21 g/mol
LogP1.41
Rot. Bonds1

About methyl 2-amino-3-cyano-1H-indole-4-carboxylate

methyl 2-amino-3-cyano-1H-indole-4-carboxylate (PubChem CID 156877058) has the molecular formula C11H9N3O2 and a molecular weight of 215.21 g/mol. Its IUPAC name is methyl 2-amino-3-cyano-1H-indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-3-cyano-1H-indole-4-carboxylate
PubChem CID156877058
Molecular FormulaC11H9N3O2
Molecular Weight215.21 g/mol
Exact Mass215.07
IUPAC Namemethyl 2-amino-3-cyano-1H-indole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(N)c(C#N)c12
InChIInChI=1S/C11H9N3O2/c1-16-11(15)6-3-2-4-8-9(6)7(5-12)10(13)14-8/h2-4,14H,13H2,1H3
InChIKeyNSCCBXNBIVOSSG-UHFFFAOYSA-N
XLogP1.41
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-3-cyano-1H-indole-7-carboxylate
CID 156876787
methyl 2-cyano-3-ethylsulfanylbenzoate
CID 91876242
methyl 3-chloro-2-cyanobenzoate
CID 55264601
methyl 3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1H-indole-4-carboxylate
CID 51053133
methyl 2-cyano-3-ethylbenzoate
CID 129259589
methyl 2-chloro-3-cyano-1H-indole-7-carboxylate
CID 56605259
2-O-ethyl 1-O-methyl 3-cyanobenzene-1,2-dicarboxylate
CID 91882348
5-methoxycarbonyl-4-oxo-1H-quinoline-2-carboxylic acid
CID 66595028
methyl 6H-indolo[3,2-b]quinoxaline-10-carboxylate
CID 57126543
1-(3-acetyl-2-amino-1H-indol-4-yl)ethanone
CID 158702400
methyl 5-cyano-8-methoxynaphthalene-1-carboxylate
CID 70552913
methyl 2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-3,5-dimethoxybenzoate
CID 169393810

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-cyano-1H-indole-4-carboxylate?
The IUPAC name of methyl 2-amino-3-cyano-1H-indole-4-carboxylate (CID 156877058) is methyl 2-amino-3-cyano-1H-indole-4-carboxylate.
What is the SMILES notation for methyl 2-amino-3-cyano-1H-indole-4-carboxylate?
The canonical SMILES for methyl 2-amino-3-cyano-1H-indole-4-carboxylate is COC(=O)c1cccc2[nH]c(N)c(C#N)c12.
What is the InChIKey of methyl 2-amino-3-cyano-1H-indole-4-carboxylate?
The InChIKey is NSCCBXNBIVOSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2/c1-16-11(15)6-3-2-4-8-9(6)7(5-12)10(13)14-8/h2-4,14H,13H2,1H3.
What are the key properties of methyl 2-amino-3-cyano-1H-indole-4-carboxylate?
methyl 2-amino-3-cyano-1H-indole-4-carboxylate has a molecular weight of 215.21 g/mol, XLogP of 1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-cyano-1H-indole-4-carboxylate is sourced from PubChem (CID 156877058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).