N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(1H-indol-3-yl)acetamide

C34H25FN4O6 — CID 4130995

IUPACN-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(1H-indol-3-yl)acetamide
SMILESO=C1C(=O)N(CC(=O)N(Cc2ccc(F)cc2)C(C(=O)Nc2ccc3c(c2)OCO3)c2c[nH]c3ccccc23)c2ccccc21
InChIInChI=1S/C34H25FN4O6/c35-21-11-9-20(10-12-21)17-39(30(40)18-38-27-8-4-2-6-24(27)32(41)34(38)43)31(25-16-36-26-7-3-1-5-23(25)26)33(42)37-22-13-14-28-29(15-22)45-19-44-28/h1-16,31,36H,17-19H2,(H,37,42)
InChIKeyQTNIWKNBAFJTMB-UHFFFAOYSA-N
MW604.59 g/mol
LogP4.97
Rot. Bonds8

About N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(1H-indol-3-yl)acetamide

N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(1H-indol-3-yl)acetamide (PubChem CID 4130995) has the molecular formula C34H25FN4O6 and a molecular weight of 604.59 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(1H-indol-3-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(1H-indol-3-yl)acetamide
PubChem CID4130995
Molecular FormulaC34H25FN4O6
Molecular Weight604.59 g/mol
Exact Mass604.18
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(1H-indol-3-yl)acetamide
SMILESO=C1C(=O)N(CC(=O)N(Cc2ccc(F)cc2)C(C(=O)Nc2ccc3c(c2)OCO3)c2c[nH]c3ccccc23)c2ccccc21
InChIInChI=1S/C34H25FN4O6/c35-21-11-9-20(10-12-21)17-39(30(40)18-38-27-8-4-2-6-24(27)32(41)34(38)43)31(25-16-36-26-7-3-1-5-23(25)26)33(42)37-22-13-14-28-29(15-22)45-19-44-28/h1-16,31,36H,17-19H2,(H,37,42)
InChIKeyQTNIWKNBAFJTMB-UHFFFAOYSA-N
XLogP4.97
TPSA121.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.59
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1H-indol-3-yl)-2-oxoacetamide
CID 5304336
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(4-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506330
3-[4-(4-Benzo[1,3]dioxol-5-yl-piperazin-1-yl)-butyl]-1H-indole-5-carboxylic acid amide
CID 9823464
1-(4-benzoylpiperazin-1-yl)-2-(6-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506225
N-(1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)-2-oxoacetamide
CID 7117369
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 3259700
2-(6-fluoro-1H-indol-3-yl)-N-(3-methoxyphenyl)-2-oxoacetamide
CID 16762234
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-fluoro-1H-indol-3-yl)-2-oxoacetamide
CID 16762260
4-((2-((2,2-difluorobenzo[d][1,3]dioxol-5-yl)carbamoyl)phenylamino)methyl)-N-ethylpicolinamide
CID 11604883
4-((2-((2,2-difluorobenzo[d][1,3]dioxol-5-yl)carbamoyl)phenylamino)methyl)-N-cyclopropylpicolinamide
CID 11634109
4-((2-((2,2-difluorobenzo[d][1,3]dioxol-5-yl)carbamoyl)phenylamino)methyl)-N-methylpicolinamide
CID 11704845
2-((3,4-dimethoxyphenyl)amino)-1-(1H-indol-3-yl)-2-phenylethan-1-one
CID 16307180

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(1H-indol-3-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(1H-indol-3-yl)acetamide (CID 4130995) is N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(1H-indol-3-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(1H-indol-3-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(1H-indol-3-yl)acetamide is O=C1C(=O)N(CC(=O)N(Cc2ccc(F)cc2)C(C(=O)Nc2ccc3c(c2)OCO3)c2c[nH]c3ccccc23)c2ccccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(1H-indol-3-yl)acetamide?
The InChIKey is QTNIWKNBAFJTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25FN4O6/c35-21-11-9-20(10-12-21)17-39(30(40)18-38-27-8-4-2-6-24(27)32(41)34(38)43)31(25-16-36-26-7-3-1-5-23(25)26)33(42)37-22-13-14-28-29(15-22)45-19-44-28/h1-16,31,36H,17-19H2,(H,37,42).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(1H-indol-3-yl)acetamide?
N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(1H-indol-3-yl)acetamide has a molecular weight of 604.59 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(1H-indol-3-yl)acetamide is sourced from PubChem (CID 4130995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).