N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide

C34H29N3O4 — CID 5184459

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
SMILESCc1ccc(-c2[nH]c3ccccc3c2C2c3ccccc3C(=O)N2C(C)C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C34H29N3O4/c1-20-11-14-23(15-12-20)31-30(26-9-5-6-10-27(26)36-31)32-24-7-3-4-8-25(24)34(39)37(32)21(2)33(38)35-18-22-13-16-28-29(17-22)41-19-40-28/h3-17,21,32,36H,18-19H2,1-2H3,(H,35,38)
InChIKeyYDVNUJNOWKOMCN-UHFFFAOYSA-N
MW543.62 g/mol
LogP6.12
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide (PubChem CID 5184459) has the molecular formula C34H29N3O4 and a molecular weight of 543.62 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
PubChem CID5184459
Molecular FormulaC34H29N3O4
Molecular Weight543.62 g/mol
Exact Mass543.22
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
SMILESCc1ccc(-c2[nH]c3ccccc3c2C2c3ccccc3C(=O)N2C(C)C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C34H29N3O4/c1-20-11-14-23(15-12-20)31-30(26-9-5-6-10-27(26)36-31)32-24-7-3-4-8-25(24)34(39)37(32)21(2)33(38)35-18-22-13-16-28-29(17-22)41-19-40-28/h3-17,21,32,36H,18-19H2,1-2H3,(H,35,38)
InChIKeyYDVNUJNOWKOMCN-UHFFFAOYSA-N
XLogP6.12
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanoic acid
CID 7356870
N-(1,3-benzodioxol-5-ylmethyl)-2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide
CID 41285075
2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 3941634
N'-acetyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanehydrazide
CID 3626111
N-cyclohexyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]propanamide
CID 4664818
N-[[3-methyl-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]formamide
CID 5039723
(2R)-2-[(1R)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]-N-(2-phenylethyl)propanamide
CID 41168044
N-(1,3-benzodioxol-5-ylmethyl)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 4838975
(2S,11S)-N-(1,3-benzodioxol-5-ylmethyl)-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 40825315
3-methyl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]-N-phenylpentanamide
CID 5211899
N-[(3-methoxyphenyl)methyl]-2-[1-[1-methyl-2-(4-methylphenyl)indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 5171904
3-methyl-N-octan-2-yl-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]pentanamide
CID 4021675

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide (CID 5184459) is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide is Cc1ccc(-c2[nH]c3ccccc3c2C2c3ccccc3C(=O)N2C(C)C(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide?
The InChIKey is YDVNUJNOWKOMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N3O4/c1-20-11-14-23(15-12-20)31-30(26-9-5-6-10-27(26)36-31)32-24-7-3-4-8-25(24)34(39)37(32)21(2)33(38)35-18-22-13-16-28-29(17-22)41-19-40-28/h3-17,21,32,36H,18-19H2,1-2H3,(H,35,38).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide has a molecular weight of 543.62 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide is sourced from PubChem (CID 5184459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).