ethyl N-[1-(1H-indol-2-yl)-4-methyl-3-oxopent-4-en-2-yl]carbamate

C17H20N2O3 — CID 89434536

IUPACethyl N-[1-(1H-indol-2-yl)-4-methyl-3-oxopent-4-en-2-yl]carbamate
SMILESC=C(C)C(=O)C(Cc1cc2ccccc2[nH]1)NC(=O)OCC
InChIInChI=1S/C17H20N2O3/c1-4-22-17(21)19-15(16(20)11(2)3)10-13-9-12-7-5-6-8-14(12)18-13/h5-9,15,18H,2,4,10H2,1,3H3,(H,19,21)
InChIKeyNHVUZQBVPKPBGZ-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.97
Rot. Bonds6

About ethyl N-[1-(1H-indol-2-yl)-4-methyl-3-oxopent-4-en-2-yl]carbamate

ethyl N-[1-(1H-indol-2-yl)-4-methyl-3-oxopent-4-en-2-yl]carbamate (PubChem CID 89434536) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is ethyl N-[1-(1H-indol-2-yl)-4-methyl-3-oxopent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-(1H-indol-2-yl)-4-methyl-3-oxopent-4-en-2-yl]carbamate
PubChem CID89434536
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Nameethyl N-[1-(1H-indol-2-yl)-4-methyl-3-oxopent-4-en-2-yl]carbamate
SMILESC=C(C)C(=O)C(Cc1cc2ccccc2[nH]1)NC(=O)OCC
InChIInChI=1S/C17H20N2O3/c1-4-22-17(21)19-15(16(20)11(2)3)10-13-9-12-7-5-6-8-14(12)18-13/h5-9,15,18H,2,4,10H2,1,3H3,(H,19,21)
InChIKeyNHVUZQBVPKPBGZ-UHFFFAOYSA-N
XLogP2.97
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(1H-indol-2-ylmethyl)propanedioate
CID 132519173
methyl (2R)-3-(1H-indol-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 177422930
(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-2-yl)propanoic acid
CID 14678463
3-(1H-indol-2-yl)-2-methylpropanoic acid
CID 22476899
[(2S)-1-[[(4S)-1-[[(2S)-1-amino-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 138470781
1-(1H-indol-2-yl)-2-(iodoamino)-4-methylpentan-3-one
CID 176556183
methyl (2S)-2-[2-(1H-indol-2-yl)ethylamino]butanoate
CID 124625235
N-(1-hydroxy-3-phenylpropan-2-yl)-3-(1H-indol-2-yl)-2-methylpropanamide
CID 19047777
ethyl 3-(1H-indol-2-yl)-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoate
CID 171038109
[(5S)-5-[[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]amino]-6-ethoxy-2,6-dioxohexylidene]-iminoazanium
CID 145243992
methyl 2-(1H-indol-2-ylmethyl)prop-2-enoate
CID 68733352
[(2S)-1-[[(4S)-1-[[2-[[1-amino-3-(1H-indol-2-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 138470873

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-(1H-indol-2-yl)-4-methyl-3-oxopent-4-en-2-yl]carbamate?
The IUPAC name of ethyl N-[1-(1H-indol-2-yl)-4-methyl-3-oxopent-4-en-2-yl]carbamate (CID 89434536) is ethyl N-[1-(1H-indol-2-yl)-4-methyl-3-oxopent-4-en-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-(1H-indol-2-yl)-4-methyl-3-oxopent-4-en-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-(1H-indol-2-yl)-4-methyl-3-oxopent-4-en-2-yl]carbamate is C=C(C)C(=O)C(Cc1cc2ccccc2[nH]1)NC(=O)OCC.
What is the InChIKey of ethyl N-[1-(1H-indol-2-yl)-4-methyl-3-oxopent-4-en-2-yl]carbamate?
The InChIKey is NHVUZQBVPKPBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-4-22-17(21)19-15(16(20)11(2)3)10-13-9-12-7-5-6-8-14(12)18-13/h5-9,15,18H,2,4,10H2,1,3H3,(H,19,21).
What are the key properties of ethyl N-[1-(1H-indol-2-yl)-4-methyl-3-oxopent-4-en-2-yl]carbamate?
ethyl N-[1-(1H-indol-2-yl)-4-methyl-3-oxopent-4-en-2-yl]carbamate has a molecular weight of 300.36 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-(1H-indol-2-yl)-4-methyl-3-oxopent-4-en-2-yl]carbamate is sourced from PubChem (CID 89434536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).