N-[[6-[(Z)-4-amino-2-oxobut-3-enoxy]-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide

C18H21N3O3 — CID 171519150

IUPACN-[[6-[(Z)-4-amino-2-oxobut-3-enoxy]-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)NCc2cc3ccc(OCC(=O)/C=C\N)cc3[nH]2)CC1
InChIInChI=1S/C18H21N3O3/c1-18(5-6-18)17(23)20-10-13-8-12-2-3-15(9-16(12)21-13)24-11-14(22)4-7-19/h2-4,7-9,21H,5-6,10-11,19H2,1H3,(H,20,23)/b7-4-
InChIKeyXUVBJYAPAVGAHT-DAXSKMNVSA-N
MW327.38 g/mol
LogP2.00
Rot. Bonds7

About N-[[6-[(Z)-4-amino-2-oxobut-3-enoxy]-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide

N-[[6-[(Z)-4-amino-2-oxobut-3-enoxy]-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 171519150) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is N-[[6-[(Z)-4-amino-2-oxobut-3-enoxy]-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[6-[(Z)-4-amino-2-oxobut-3-enoxy]-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
PubChem CID171519150
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC NameN-[[6-[(Z)-4-amino-2-oxobut-3-enoxy]-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)NCc2cc3ccc(OCC(=O)/C=C\N)cc3[nH]2)CC1
InChIInChI=1S/C18H21N3O3/c1-18(5-6-18)17(23)20-10-13-8-12-2-3-15(9-16(12)21-13)24-11-14(22)4-7-19/h2-4,7-9,21H,5-6,10-11,19H2,1H3,(H,20,23)/b7-4-
InChIKeyXUVBJYAPAVGAHT-DAXSKMNVSA-N
XLogP2.00
TPSA97.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[6-[(Z)-2,3-diaminoprop-2-enoxy]-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 171519355
N-[[6-(2,3-diiminopropoxy)-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide;methanamine
CID 171519353
N-[(6-amino-1H-indol-2-yl)methyl]-1-methylcyclopropane-1-carboxamide
CID 171517883
1-methyl-N-[[6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]cyclopropane-1-carboxamide
CID 171518196
1-methyl-N-[[6-(2H-pyrrol-5-ylmethoxy)-1H-indol-2-yl]methyl]cyclopropane-1-carboxamide
CID 171519707
N-[[5,6-di(propan-2-yl)-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 171519678
1-methyl-N-[[6-[(E)-2-(5-methyl-1,2-oxazol-3-yl)prop-1-enyl]-1H-indol-2-yl]methyl]cyclopropane-1-carboxamide
CID 171519749
N-[[5-chloro-6-(2-methoxyethoxy)-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 171518927
N-[[5-chloro-6-(2-cyclobutylethoxy)-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 171519626
1-methyl-N-[[5-methyl-6-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1H-indol-2-yl]methyl]cyclopropane-1-carboxamide
CID 171517859
N-[[5-chloro-6-[2-(5-methyl-1,2-oxazol-3-yl)ethenyl]-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 174242736
1-methyl-N-[[5-[(E)-3-(methylamino)prop-2-enoyl]-6-(1,3-thiazol-4-ylmethoxy)-1H-indol-2-yl]methyl]cyclopropane-1-carboxamide
CID 171517964

Frequently Asked Questions

What is the IUPAC name of N-[[6-[(Z)-4-amino-2-oxobut-3-enoxy]-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[[6-[(Z)-4-amino-2-oxobut-3-enoxy]-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide (CID 171519150) is N-[[6-[(Z)-4-amino-2-oxobut-3-enoxy]-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[[6-[(Z)-4-amino-2-oxobut-3-enoxy]-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[[6-[(Z)-4-amino-2-oxobut-3-enoxy]-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide is CC1(C(=O)NCc2cc3ccc(OCC(=O)/C=C\N)cc3[nH]2)CC1.
What is the InChIKey of N-[[6-[(Z)-4-amino-2-oxobut-3-enoxy]-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide?
The InChIKey is XUVBJYAPAVGAHT-DAXSKMNVSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-18(5-6-18)17(23)20-10-13-8-12-2-3-15(9-16(12)21-13)24-11-14(22)4-7-19/h2-4,7-9,21H,5-6,10-11,19H2,1H3,(H,20,23)/b7-4-.
What are the key properties of N-[[6-[(Z)-4-amino-2-oxobut-3-enoxy]-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide?
N-[[6-[(Z)-4-amino-2-oxobut-3-enoxy]-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 327.38 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[(Z)-4-amino-2-oxobut-3-enoxy]-1H-indol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 171519150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).