tert-butyl 3-(2-formamidoethyl)-6-methoxyindole-1-carboxylate

C17H22N2O4 — CID 53474034

IUPACtert-butyl 3-(2-formamidoethyl)-6-methoxyindole-1-carboxylate
SMILESCOc1ccc2c(CCNC=O)cn(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C17H22N2O4/c1-17(2,3)23-16(21)19-10-12(7-8-18-11-20)14-6-5-13(22-4)9-15(14)19/h5-6,9-11H,7-8H2,1-4H3,(H,18,20)
InChIKeyVIAYCQFPIMGBLK-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.72
Rot. Bonds5

About tert-butyl 3-(2-formamidoethyl)-6-methoxyindole-1-carboxylate

tert-butyl 3-(2-formamidoethyl)-6-methoxyindole-1-carboxylate (PubChem CID 53474034) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is tert-butyl 3-(2-formamidoethyl)-6-methoxyindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-formamidoethyl)-6-methoxyindole-1-carboxylate
PubChem CID53474034
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Nametert-butyl 3-(2-formamidoethyl)-6-methoxyindole-1-carboxylate
SMILESCOc1ccc2c(CCNC=O)cn(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C17H22N2O4/c1-17(2,3)23-16(21)19-10-12(7-8-18-11-20)14-6-5-13(22-4)9-15(14)19/h5-6,9-11H,7-8H2,1-4H3,(H,18,20)
InChIKeyVIAYCQFPIMGBLK-UHFFFAOYSA-N
XLogP2.72
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(2-formamidoethyl)-6-methoxy-2-tributylstannylindole-1-carboxylate
CID 134959041
2-formamido-3-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 166481905
(2-methylpropan-2-yl)oxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168931262
tert-butyl 3-[(2S)-2-aminopropyl]-5-methoxyindole-1-carboxylate
CID 153425987
tert-butyl 3-(4-oxobutyl)indole-1-carboxylate
CID 172551966
tert-butyl 6-bromo-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate
CID 163231154
2-methoxyethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168931038
tert-butyl 3-[2-[ethyl-[5-methyl-2-(triazol-2-yl)benzoyl]amino]ethyl]-6-methoxyindole-1-carboxylate
CID 141484635
tert-butyl 3-iodo-6-[(4-methoxyphenyl)methoxy]indole-1-carboxylate
CID 177277556
tert-butyl 5-methoxy-3-(2-oxoethyl)indole-1-carboxylate;N,N-dimethyl-1-phenylmethanamine
CID 166106956
tert-butyl 3-(cyanomethyl)-6-phenylmethoxyindole-1-carboxylate
CID 66640267
methoxycarbonyloxymethyl 3-[2-(dimethylamino)ethyl]-6-methoxyindole-1-carboxylate
CID 168930845

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-formamidoethyl)-6-methoxyindole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-formamidoethyl)-6-methoxyindole-1-carboxylate (CID 53474034) is tert-butyl 3-(2-formamidoethyl)-6-methoxyindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-formamidoethyl)-6-methoxyindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-formamidoethyl)-6-methoxyindole-1-carboxylate is COc1ccc2c(CCNC=O)cn(C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl 3-(2-formamidoethyl)-6-methoxyindole-1-carboxylate?
The InChIKey is VIAYCQFPIMGBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-17(2,3)23-16(21)19-10-12(7-8-18-11-20)14-6-5-13(22-4)9-15(14)19/h5-6,9-11H,7-8H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl 3-(2-formamidoethyl)-6-methoxyindole-1-carboxylate?
tert-butyl 3-(2-formamidoethyl)-6-methoxyindole-1-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-formamidoethyl)-6-methoxyindole-1-carboxylate is sourced from PubChem (CID 53474034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).