N-[4-[[1,3-benzodioxol-5-yl-(2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide

C27H26N4O4 — CID 90771927

IUPACN-[4-[[1,3-benzodioxol-5-yl-(2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide
SMILESCN(C)CC(=O)N(C)c1ccc(/N=C(\c2ccc3c(c2)OCO3)C2C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C27H26N4O4/c1-30(2)15-24(32)31(3)19-11-9-18(10-12-19)28-26(17-8-13-22-23(14-17)35-16-34-22)25-20-6-4-5-7-21(20)29-27(25)33/h4-14,25H,15-16H2,1-3H3,(H,29,33)/b28-26+
InChIKeyPTXGCWROJKBXFF-BYCLXTJYSA-N
MW470.53 g/mol
LogP3.80
Rot. Bonds6

About N-[4-[[1,3-benzodioxol-5-yl-(2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide

N-[4-[[1,3-benzodioxol-5-yl-(2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide (PubChem CID 90771927) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is N-[4-[[1,3-benzodioxol-5-yl-(2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[[1,3-benzodioxol-5-yl-(2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide
PubChem CID90771927
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC NameN-[4-[[1,3-benzodioxol-5-yl-(2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide
SMILESCN(C)CC(=O)N(C)c1ccc(/N=C(\c2ccc3c(c2)OCO3)C2C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C27H26N4O4/c1-30(2)15-24(32)31(3)19-11-9-18(10-12-19)28-26(17-8-13-22-23(14-17)35-16-34-22)25-20-6-4-5-7-21(20)29-27(25)33/h4-14,25H,15-16H2,1-3H3,(H,29,33)/b28-26+
InChIKeyPTXGCWROJKBXFF-BYCLXTJYSA-N
XLogP3.80
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[1,3-benzodioxol-5-yl-(6-nitro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-3-(dimethylamino)-N-methylpropanamide
CID 90725219
N-[4-[[1,3-benzodioxol-5-yl-(6-bromo-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide
CID 91538939
3-[C-(1,3-benzodioxol-5-yl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one
CID 91151550
N-[4-[[[3-(acetamidomethyl)phenyl]-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide
CID 91532002
ethyl 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-(1,3-benzodioxol-5-yl)carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90866705
N-methyl-N-[4-[[(2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-2-piperidin-1-ylacetamide
CID 91142119
7-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-5,7-dihydro-[1,3]dioxolo[4,5-f]indol-6-one
CID 90792619
methyl 3-[3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]propanoate
CID 91356532
N-(1,3-benzodioxol-5-yl)-2-(dimethylamino)-N-methylacetamide
CID 69228367
3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(3-methylphenyl)carbonimidoyl]-1,3-dihydroindol-2-one
CID 90788576
2-[N-methylsulfonyl-4-[[(2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]anilino]acetic acid
CID 90788794
ethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91433807

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1,3-benzodioxol-5-yl-(2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide?
The IUPAC name of N-[4-[[1,3-benzodioxol-5-yl-(2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide (CID 90771927) is N-[4-[[1,3-benzodioxol-5-yl-(2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide.
What is the SMILES notation for N-[4-[[1,3-benzodioxol-5-yl-(2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide?
The canonical SMILES for N-[4-[[1,3-benzodioxol-5-yl-(2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide is CN(C)CC(=O)N(C)c1ccc(/N=C(\c2ccc3c(c2)OCO3)C2C(=O)Nc3ccccc32)cc1.
What is the InChIKey of N-[4-[[1,3-benzodioxol-5-yl-(2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide?
The InChIKey is PTXGCWROJKBXFF-BYCLXTJYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-30(2)15-24(32)31(3)19-11-9-18(10-12-19)28-26(17-8-13-22-23(14-17)35-16-34-22)25-20-6-4-5-7-21(20)29-27(25)33/h4-14,25H,15-16H2,1-3H3,(H,29,33)/b28-26+.
What are the key properties of N-[4-[[1,3-benzodioxol-5-yl-(2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide?
N-[4-[[1,3-benzodioxol-5-yl-(2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide has a molecular weight of 470.53 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1,3-benzodioxol-5-yl-(2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide is sourced from PubChem (CID 90771927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).