N-[[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide

C22H22ClN3O3 — CID 4577583

IUPACN-[[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
SMILESCC1(CC(=O)NN=Cc2c(Cc3ccc(Cl)cc3)[nH]c3ccccc23)OCCO1
InChIInChI=1S/C22H22ClN3O3/c1-22(28-10-11-29-22)13-21(27)26-24-14-18-17-4-2-3-5-19(17)25-20(18)12-15-6-8-16(23)9-7-15/h2-9,14,25H,10-13H2,1H3,(H,26,27)
InChIKeyFRPJKLSAFDGYDK-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.02
Rot. Bonds6

About N-[[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide

N-[[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide (PubChem CID 4577583) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is N-[[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide.

Molecular Properties

Compound NameN-[[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
PubChem CID4577583
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC NameN-[[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
SMILESCC1(CC(=O)NN=Cc2c(Cc3ccc(Cl)cc3)[nH]c3ccccc23)OCCO1
InChIInChI=1S/C22H22ClN3O3/c1-22(28-10-11-29-22)13-21(27)26-24-14-18-17-4-2-3-5-19(17)25-20(18)12-15-6-8-16(23)9-7-15/h2-9,14,25H,10-13H2,1H3,(H,26,27)
InChIKeyFRPJKLSAFDGYDK-UHFFFAOYSA-N
XLogP4.02
TPSA75.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.02
H-Bond Donors ≤ 52
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'}

Analyze N-[[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,6S,7R)-4-[(Z)-[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 137089462
(1R,2R,6R,7R)-4-[(Z)-[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 137089460
N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-2-(2-methyl-1,3-dioxan-2-yl)acetamide
CID 5436158
2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]acetamide
CID 5427695
2-(4-bromophenyl)-N-[(Z)-(2-chloro-1H-indol-3-yl)methylideneamino]acetamide
CID 136764634
2-(2-methyl-1,3-dioxolan-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
CID 5392256
N-[(Z)-[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide
CID 6151114
(1S)-2,2-dibromo-1-methyl-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]cyclopropane-1-carboxamide
CID 135682606
2-(2-methyl-1,3-dioxolan-2-yl)-N-[(E)-(1-prop-2-ynylindol-3-yl)methylideneamino]acetamide
CID 21370421
N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 94837993
N-[(Z)-[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 126050102
N-[(Z)-(4-cyanophenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 5394099

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
The IUPAC name of N-[[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide (CID 4577583) is N-[[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide.
What is the SMILES notation for N-[[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
The canonical SMILES for N-[[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide is CC1(CC(=O)NN=Cc2c(Cc3ccc(Cl)cc3)[nH]c3ccccc23)OCCO1.
What is the InChIKey of N-[[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
The InChIKey is FRPJKLSAFDGYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-22(28-10-11-29-22)13-21(27)26-24-14-18-17-4-2-3-5-19(17)25-20(18)12-15-6-8-16(23)9-7-15/h2-9,14,25H,10-13H2,1H3,(H,26,27).
What are the key properties of N-[[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide?
N-[[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide has a molecular weight of 411.89 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-chlorophenyl)methyl]-1H-indol-3-yl]methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide is sourced from PubChem (CID 4577583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).