N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(3-methylphenoxy)indole-2-carboxamide

C25H22N2O4 — CID 51362396

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(3-methylphenoxy)indole-2-carboxamide
SMILESCc1cccc(Oc2ccc3c(c2)cc(C(=O)NCc2ccc4c(c2)OCO4)n3C)c1
InChIInChI=1S/C25H22N2O4/c1-16-4-3-5-19(10-16)31-20-7-8-21-18(12-20)13-22(27(21)2)25(28)26-14-17-6-9-23-24(11-17)30-15-29-23/h3-13H,14-15H2,1-2H3,(H,26,28)
InChIKeyPLFDNZBSXRIJLZ-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.94
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(3-methylphenoxy)indole-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(3-methylphenoxy)indole-2-carboxamide (PubChem CID 51362396) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(3-methylphenoxy)indole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(3-methylphenoxy)indole-2-carboxamide
PubChem CID51362396
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(3-methylphenoxy)indole-2-carboxamide
SMILESCc1cccc(Oc2ccc3c(c2)cc(C(=O)NCc2ccc4c(c2)OCO4)n3C)c1
InChIInChI=1S/C25H22N2O4/c1-16-4-3-5-19(10-16)31-20-7-8-21-18(12-20)13-22(27(21)2)25(28)26-14-17-6-9-23-24(11-17)30-15-29-23/h3-13H,14-15H2,1-2H3,(H,26,28)
InChIKeyPLFDNZBSXRIJLZ-UHFFFAOYSA-N
XLogP4.94
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-methylphenoxy)ethyl]urea
CID 38156912
N-[[3-(dimethylamino)phenyl]methyl]-5-methoxy-1-methylindole-2-carboxamide
CID 70739975
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112975114
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane
CID 143498202
N-(1,3-benzodioxol-5-ylmethyl)-6-[(3-methylphenyl)methylamino]pyridazine-3-carboxamide
CID 109118236
3-(1,3-benzodioxol-5-ylmethyl)-1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1-propan-2-ylurea
CID 95783921
2-[acetyl-[(3-methylphenyl)methyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113161585
N-[2-(diethylamino)ethyl]-1-methyl-5-phenoxyindole-2-carboxamide
CID 7276879
N-(1,3-benzodioxol-5-ylmethyl)-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 3232242
N-(1,3-benzodioxol-5-ylmethyl)-6,12-dimethyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 84818990
N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethylfuran-2-carboxamide
CID 110697623
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide
CID 812350

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(3-methylphenoxy)indole-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(3-methylphenoxy)indole-2-carboxamide (CID 51362396) is N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(3-methylphenoxy)indole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(3-methylphenoxy)indole-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(3-methylphenoxy)indole-2-carboxamide is Cc1cccc(Oc2ccc3c(c2)cc(C(=O)NCc2ccc4c(c2)OCO4)n3C)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(3-methylphenoxy)indole-2-carboxamide?
The InChIKey is PLFDNZBSXRIJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-16-4-3-5-19(10-16)31-20-7-8-21-18(12-20)13-22(27(21)2)25(28)26-14-17-6-9-23-24(11-17)30-15-29-23/h3-13H,14-15H2,1-2H3,(H,26,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(3-methylphenoxy)indole-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(3-methylphenoxy)indole-2-carboxamide has a molecular weight of 414.46 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(3-methylphenoxy)indole-2-carboxamide is sourced from PubChem (CID 51362396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).