5'-[(E)-3-(dimethylamino)prop-2-enoyl]-1'-methyl-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one

C17H19N3O4 — CID 142375549

IUPAC5'-[(E)-3-(dimethylamino)prop-2-enoyl]-1'-methyl-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one
SMILESCN(C)/C=C/C(=O)c1cc([N+](=O)[O-])c2c(c1)C1(CCC1)C(=O)N2C
InChIInChI=1S/C17H19N3O4/c1-18(2)8-5-14(21)11-9-12-15(13(10-11)20(23)24)19(3)16(22)17(12)6-4-7-17/h5,8-10H,4,6-7H2,1-3H3/b8-5+
InChIKeyKDPMVVZXJGLAKZ-VMPITWQZSA-N
MW329.36 g/mol
LogP2.25
Rot. Bonds4

About 5'-[(E)-3-(dimethylamino)prop-2-enoyl]-1'-methyl-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one

5'-[(E)-3-(dimethylamino)prop-2-enoyl]-1'-methyl-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one (PubChem CID 142375549) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 5'-[(E)-3-(dimethylamino)prop-2-enoyl]-1'-methyl-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-[(E)-3-(dimethylamino)prop-2-enoyl]-1'-methyl-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one
PubChem CID142375549
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name5'-[(E)-3-(dimethylamino)prop-2-enoyl]-1'-methyl-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one
SMILESCN(C)/C=C/C(=O)c1cc([N+](=O)[O-])c2c(c1)C1(CCC1)C(=O)N2C
InChIInChI=1S/C17H19N3O4/c1-18(2)8-5-14(21)11-9-12-15(13(10-11)20(23)24)19(3)16(22)17(12)6-4-7-17/h5,8-10H,4,6-7H2,1-3H3/b8-5+
InChIKeyKDPMVVZXJGLAKZ-VMPITWQZSA-N
XLogP2.25
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5'-bromo-1'-methyl-7'-nitrospiro[cyclohexane-1,3'-indole]-2'-one
CID 177197193
(E)-1-[4-(azepan-1-yl)-3-nitrophenyl]-3-(dimethylamino)prop-2-en-1-one
CID 124907774
1-methyl-3-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7850126
(E)-3-(dimethylamino)-1-(4-nitro-1H-pyrazol-5-yl)prop-2-en-1-one
CID 59376364
3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid
CID 12005642
(Z)-3-(dimethylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 19616589
(E)-1-(4-cyclohexylphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 1472918
5-[3-(dimethylamino)prop-2-enoyl]pyridine-3-carboxylic acid
CID 54113761
1'-ethyl-5'-nitrospiro[cyclohexane-1,3'-indole]-2'-one
CID 58812021
3-(dimethylamino)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 66935305
3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one
CID 7017237
4-amino-N,N-dimethyl-3,5-dinitrobenzamide
CID 86098772

Frequently Asked Questions

What is the IUPAC name of 5'-[(E)-3-(dimethylamino)prop-2-enoyl]-1'-methyl-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one?
The IUPAC name of 5'-[(E)-3-(dimethylamino)prop-2-enoyl]-1'-methyl-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one (CID 142375549) is 5'-[(E)-3-(dimethylamino)prop-2-enoyl]-1'-methyl-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one.
What is the SMILES notation for 5'-[(E)-3-(dimethylamino)prop-2-enoyl]-1'-methyl-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one?
The canonical SMILES for 5'-[(E)-3-(dimethylamino)prop-2-enoyl]-1'-methyl-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one is CN(C)/C=C/C(=O)c1cc([N+](=O)[O-])c2c(c1)C1(CCC1)C(=O)N2C.
What is the InChIKey of 5'-[(E)-3-(dimethylamino)prop-2-enoyl]-1'-methyl-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one?
The InChIKey is KDPMVVZXJGLAKZ-VMPITWQZSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-18(2)8-5-14(21)11-9-12-15(13(10-11)20(23)24)19(3)16(22)17(12)6-4-7-17/h5,8-10H,4,6-7H2,1-3H3/b8-5+.
What are the key properties of 5'-[(E)-3-(dimethylamino)prop-2-enoyl]-1'-methyl-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one?
5'-[(E)-3-(dimethylamino)prop-2-enoyl]-1'-methyl-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one has a molecular weight of 329.36 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[(E)-3-(dimethylamino)prop-2-enoyl]-1'-methyl-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one is sourced from PubChem (CID 142375549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).