3-(3,4-dimethylindol-1-yl)-N-[[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]propanamide

C27H28N4O3 — CID 66954855

IUPAC3-(3,4-dimethylindol-1-yl)-N-[[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]propanamide
SMILESCOc1cc(C=NNC(=O)CCn2cc(C)c3c(C)cccc32)ccc1OCc1ccccn1
InChIInChI=1S/C27H28N4O3/c1-19-7-6-9-23-27(19)20(2)17-31(23)14-12-26(32)30-29-16-21-10-11-24(25(15-21)33-3)34-18-22-8-4-5-13-28-22/h4-11,13,15-17H,12,14,18H2,1-3H3,(H,30,32)
InChIKeyFAEYHKQWPWAMSA-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.78
Rot. Bonds9

About 3-(3,4-dimethylindol-1-yl)-N-[[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]propanamide

3-(3,4-dimethylindol-1-yl)-N-[[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]propanamide (PubChem CID 66954855) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 3-(3,4-dimethylindol-1-yl)-N-[[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]propanamide.

Molecular Properties

Compound Name3-(3,4-dimethylindol-1-yl)-N-[[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]propanamide
PubChem CID66954855
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name3-(3,4-dimethylindol-1-yl)-N-[[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]propanamide
SMILESCOc1cc(C=NNC(=O)CCn2cc(C)c3c(C)cccc32)ccc1OCc1ccccn1
InChIInChI=1S/C27H28N4O3/c1-19-7-6-9-23-27(19)20(2)17-31(23)14-12-26(32)30-29-16-21-10-11-24(25(15-21)33-3)34-18-22-8-4-5-13-28-22/h4-11,13,15-17H,12,14,18H2,1-3H3,(H,30,32)
InChIKeyFAEYHKQWPWAMSA-UHFFFAOYSA-N
XLogP4.78
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methylindol-1-yl)-N-[(Z)-quinolin-6-ylmethylideneamino]propanamide
CID 87213798
2-(2,6-dimethylanilino)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3726528
N,N'-bis[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]butanediamide
CID 6018005
N-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 19183031
2-(2-ethylphenoxy)-N-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19183036
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 19189977
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19661509
methyl 2-[4-[[[4-(2,3-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 4243097
4-(4-chloro-2-methylphenoxy)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]butanamide
CID 4176982
3-carbazol-9-yl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 135470781
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methylbenzimidazol-1-yl)propanamide
CID 2754894
N'-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-methoxyphenyl)propanediamide
CID 4207869

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylindol-1-yl)-N-[[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]propanamide?
The IUPAC name of 3-(3,4-dimethylindol-1-yl)-N-[[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]propanamide (CID 66954855) is 3-(3,4-dimethylindol-1-yl)-N-[[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]propanamide.
What is the SMILES notation for 3-(3,4-dimethylindol-1-yl)-N-[[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]propanamide?
The canonical SMILES for 3-(3,4-dimethylindol-1-yl)-N-[[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]propanamide is COc1cc(C=NNC(=O)CCn2cc(C)c3c(C)cccc32)ccc1OCc1ccccn1.
What is the InChIKey of 3-(3,4-dimethylindol-1-yl)-N-[[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]propanamide?
The InChIKey is FAEYHKQWPWAMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-19-7-6-9-23-27(19)20(2)17-31(23)14-12-26(32)30-29-16-21-10-11-24(25(15-21)33-3)34-18-22-8-4-5-13-28-22/h4-11,13,15-17H,12,14,18H2,1-3H3,(H,30,32).
What are the key properties of 3-(3,4-dimethylindol-1-yl)-N-[[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]propanamide?
3-(3,4-dimethylindol-1-yl)-N-[[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]propanamide has a molecular weight of 456.55 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylindol-1-yl)-N-[[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]propanamide is sourced from PubChem (CID 66954855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).