N-(1,3-benzodioxol-5-ylmethyl)-2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide

C27H23N3O4 — CID 41285075

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide
SMILESCc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C27H23N3O4/c1-16-25(20-8-4-5-9-21(20)29-16)26-18-6-2-3-7-19(18)27(32)30(26)14-24(31)28-13-17-10-11-22-23(12-17)34-15-33-22/h2-12,26,29H,13-15H2,1H3,(H,28,31)/t26-/m0/s1
InChIKeyZFAYPSTYFUIKIW-SANMLTNESA-N
MW453.50 g/mol
LogP4.07
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide (PubChem CID 41285075) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide
PubChem CID41285075
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide
SMILESCc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C27H23N3O4/c1-16-25(20-8-4-5-9-21(20)29-16)26-18-6-2-3-7-19(18)27(32)30(26)14-24(31)28-13-17-10-11-22-23(12-17)34-15-33-22/h2-12,26,29H,13-15H2,1H3,(H,28,31)/t26-/m0/s1
InChIKeyZFAYPSTYFUIKIW-SANMLTNESA-N
XLogP4.07
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]propanamide
CID 5184459
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
(3S)-2-benzyl-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41031637
N-benzyl-2-[(1S)-1-[2-(3-methoxyphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetamide
CID 40932184
N'-[3-[1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanoyl]-3-phenylpropanehydrazide
CID 17018874
2-[[2-[(1S)-1-[2-(4-methylphenyl)-1H-indol-3-yl]-3-oxo-1H-isoindol-2-yl]acetyl]amino]acetamide
CID 40975955
N-[2-(dimethylamino)ethyl]-2-[3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetamide;hydrochloride
CID 163326817
(3R)-2-[2-(4-chlorophenyl)ethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 41235791
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1H-indole-2-carboxamide
CID 110851797
(3R)-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3-(2-methyl-1H-indol-3-yl)-3H-isoindol-1-one
CID 34909603
2-[[2-[(1R)-3-oxo-1-(2-phenyl-1H-indol-3-yl)-1H-isoindol-2-yl]acetyl]amino]acetamide
CID 41002856

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide (CID 41285075) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide is Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide?
The InChIKey is ZFAYPSTYFUIKIW-SANMLTNESA-N. The full InChI is InChI=1S/C27H23N3O4/c1-16-25(20-8-4-5-9-21(20)29-16)26-18-6-2-3-7-19(18)27(32)30(26)14-24(31)28-13-17-10-11-22-23(12-17)34-15-33-22/h2-12,26,29H,13-15H2,1H3,(H,28,31)/t26-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide has a molecular weight of 453.50 g/mol, XLogP of 4.07, 5 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-[(1S)-1-(2-methyl-1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide is sourced from PubChem (CID 41285075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).