N-[(E)-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]methylideneamino]-2-pyridin-1-ium-1-ylacetamide

C24H23N4O3+ — CID 146023076

IUPACN-[(E)-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]methylideneamino]-2-pyridin-1-ium-1-ylacetamide
SMILESO=C(C[n+]1ccccc1)N/N=C/c1ccc(OCC(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C24H22N4O3/c29-23(17-27-13-4-1-5-14-27)26-25-16-19-8-10-21(11-9-19)31-18-24(30)28-15-12-20-6-2-3-7-22(20)28/h1-11,13-14,16H,12,15,17-18H2/p+1/b25-16+
InChIKeyDROZNAGKWKKULV-PCLIKHOPSA-O
MW415.47 g/mol
LogP2.09
Rot. Bonds7

About N-[(E)-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]methylideneamino]-2-pyridin-1-ium-1-ylacetamide

N-[(E)-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]methylideneamino]-2-pyridin-1-ium-1-ylacetamide (PubChem CID 146023076) has the molecular formula C24H23N4O3+ and a molecular weight of 415.47 g/mol. Its IUPAC name is N-[(E)-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]methylideneamino]-2-pyridin-1-ium-1-ylacetamide.

Molecular Properties

Compound NameN-[(E)-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]methylideneamino]-2-pyridin-1-ium-1-ylacetamide
PubChem CID146023076
Molecular FormulaC24H23N4O3+
Molecular Weight415.47 g/mol
Exact Mass415.18
IUPAC NameN-[(E)-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]methylideneamino]-2-pyridin-1-ium-1-ylacetamide
SMILESO=C(C[n+]1ccccc1)N/N=C/c1ccc(OCC(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C24H22N4O3/c29-23(17-27-13-4-1-5-14-27)26-25-16-19-8-10-21(11-9-19)31-18-24(30)28-15-12-20-6-2-3-7-22(20)28/h1-11,13-14,16H,12,15,17-18H2/p+1/b25-16+
InChIKeyDROZNAGKWKKULV-PCLIKHOPSA-O
XLogP2.09
TPSA74.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dihydro-2H-quinolin-1-yl)-N-[(4-ethoxyphenyl)methylideneamino]-4-oxobutanamide
CID 5209302
1-(2,3-dihydroindol-1-yl)-2-(4-iodophenoxy)ethanone
CID 1242466
1-(2,3-dihydroindol-1-yl)-2-(4-fluorophenoxy)ethanone
CID 828891
1-(2,3-dihydroindol-1-yl)-2-(4-methylsulfanylphenoxy)ethanone
CID 895153
N-[(Z)-(4-fluorophenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride
CID 132933007
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-phenylphenoxy)ethanone
CID 2788983
2-[4-(4-chlorobenzoyl)phenoxy]-1-(2,3-dihydroindol-1-yl)ethanone
CID 7919205
N-[(4-tert-butylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 2321367
2-[4-[[(2-phenylacetyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 956205
2-pyridin-1-ium-1-yl-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
CID 6132610
2-phenoxy-N-[(Z)-(4-phenoxyphenyl)methylideneamino]acetamide
CID 92663646
1-(2,3-dihydroindol-1-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]ethanone
CID 17446546

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]methylideneamino]-2-pyridin-1-ium-1-ylacetamide?
The IUPAC name of N-[(E)-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]methylideneamino]-2-pyridin-1-ium-1-ylacetamide (CID 146023076) is N-[(E)-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]methylideneamino]-2-pyridin-1-ium-1-ylacetamide.
What is the SMILES notation for N-[(E)-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]methylideneamino]-2-pyridin-1-ium-1-ylacetamide?
The canonical SMILES for N-[(E)-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]methylideneamino]-2-pyridin-1-ium-1-ylacetamide is O=C(C[n+]1ccccc1)N/N=C/c1ccc(OCC(=O)N2CCc3ccccc32)cc1.
What is the InChIKey of N-[(E)-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]methylideneamino]-2-pyridin-1-ium-1-ylacetamide?
The InChIKey is DROZNAGKWKKULV-PCLIKHOPSA-O. The full InChI is InChI=1S/C24H22N4O3/c29-23(17-27-13-4-1-5-14-27)26-25-16-19-8-10-21(11-9-19)31-18-24(30)28-15-12-20-6-2-3-7-22(20)28/h1-11,13-14,16H,12,15,17-18H2/p+1/b25-16+.
What are the key properties of N-[(E)-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]methylideneamino]-2-pyridin-1-ium-1-ylacetamide?
N-[(E)-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]methylideneamino]-2-pyridin-1-ium-1-ylacetamide has a molecular weight of 415.47 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]phenyl]methylideneamino]-2-pyridin-1-ium-1-ylacetamide is sourced from PubChem (CID 146023076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).