tert-butyl 5-methoxy-3-(2-oxoethyl)indole-1-carboxylate;N,N-dimethyl-1-phenylmethanamine

C25H32N2O4 — CID 166106956

IUPACtert-butyl 5-methoxy-3-(2-oxoethyl)indole-1-carboxylate;N,N-dimethyl-1-phenylmethanamine
SMILESCN(C)Cc1ccccc1.COc1ccc2c(c1)c(CC=O)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C16H19NO4.C9H13N/c1-16(2,3)21-15(19)17-10-11(7-8-18)13-9-12(20-4)5-6-14(13)17;1-10(2)8-9-6-4-3-5-7-9/h5-6,8-10H,7H2,1-4H3;3-7H,8H2,1-2H3
InChIKeyJDVXZWGMXOKKOF-UHFFFAOYSA-N
MW424.54 g/mol
LogP4.92
Rot. Bonds5

About tert-butyl 5-methoxy-3-(2-oxoethyl)indole-1-carboxylate;N,N-dimethyl-1-phenylmethanamine

tert-butyl 5-methoxy-3-(2-oxoethyl)indole-1-carboxylate;N,N-dimethyl-1-phenylmethanamine (PubChem CID 166106956) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is tert-butyl 5-methoxy-3-(2-oxoethyl)indole-1-carboxylate;N,N-dimethyl-1-phenylmethanamine.

Molecular Properties

Compound Nametert-butyl 5-methoxy-3-(2-oxoethyl)indole-1-carboxylate;N,N-dimethyl-1-phenylmethanamine
PubChem CID166106956
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Nametert-butyl 5-methoxy-3-(2-oxoethyl)indole-1-carboxylate;N,N-dimethyl-1-phenylmethanamine
SMILESCN(C)Cc1ccccc1.COc1ccc2c(c1)c(CC=O)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C16H19NO4.C9H13N/c1-16(2,3)21-15(19)17-10-11(7-8-18)13-9-12(20-4)5-6-14(13)17;1-10(2)8-9-6-4-3-5-7-9/h5-6,8-10H,7H2,1-4H3;3-7H,8H2,1-2H3
InChIKeyJDVXZWGMXOKKOF-UHFFFAOYSA-N
XLogP4.92
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-formamido-3-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 166481905
tert-butyl 3-[(2S)-2-aminopropyl]-5-methoxyindole-1-carboxylate
CID 153425987
tert-butyl 5-methoxy-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate
CID 67513901
tert-butyl 3-(2-cyanopropan-2-yl)-5-methoxyindole-1-carboxylate
CID 71464018
tert-butyl 5-methoxy-3-[(Z)-2-(2-methoxycarbonylphenyl)ethenyl]indole-1-carboxylate
CID 101073586
tert-butyl 3-[2-(dimethylamino)ethyl]-5-formylindole-1-carboxylate
CID 19970899
tert-butyl 3-(2-formamidoethyl)-6-methoxyindole-1-carboxylate
CID 53474034
bis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone;formic acid
CID 175913972
6-O-tert-butyl 1-O-[[3-[2-(dimethylamino)ethyl]-5-methoxyindole-1-carbonyl]oxymethyl] hexanedioate
CID 166467222
bis[3-[2-(dimethylamino)ethyl]-5-methoxyindol-1-yl]methanone
CID 166467355
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-(4-oxobutyl)indole-1-carboxylate
CID 172551966

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methoxy-3-(2-oxoethyl)indole-1-carboxylate;N,N-dimethyl-1-phenylmethanamine?
The IUPAC name of tert-butyl 5-methoxy-3-(2-oxoethyl)indole-1-carboxylate;N,N-dimethyl-1-phenylmethanamine (CID 166106956) is tert-butyl 5-methoxy-3-(2-oxoethyl)indole-1-carboxylate;N,N-dimethyl-1-phenylmethanamine.
What is the SMILES notation for tert-butyl 5-methoxy-3-(2-oxoethyl)indole-1-carboxylate;N,N-dimethyl-1-phenylmethanamine?
The canonical SMILES for tert-butyl 5-methoxy-3-(2-oxoethyl)indole-1-carboxylate;N,N-dimethyl-1-phenylmethanamine is CN(C)Cc1ccccc1.COc1ccc2c(c1)c(CC=O)cn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-methoxy-3-(2-oxoethyl)indole-1-carboxylate;N,N-dimethyl-1-phenylmethanamine?
The InChIKey is JDVXZWGMXOKKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4.C9H13N/c1-16(2,3)21-15(19)17-10-11(7-8-18)13-9-12(20-4)5-6-14(13)17;1-10(2)8-9-6-4-3-5-7-9/h5-6,8-10H,7H2,1-4H3;3-7H,8H2,1-2H3.
What are the key properties of tert-butyl 5-methoxy-3-(2-oxoethyl)indole-1-carboxylate;N,N-dimethyl-1-phenylmethanamine?
tert-butyl 5-methoxy-3-(2-oxoethyl)indole-1-carboxylate;N,N-dimethyl-1-phenylmethanamine has a molecular weight of 424.54 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methoxy-3-(2-oxoethyl)indole-1-carboxylate;N,N-dimethyl-1-phenylmethanamine is sourced from PubChem (CID 166106956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).