2-[[(8Z)-4-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-8-methyl-2,7-dihydro-1H-1,3,5-triazonin-6-yl]amino]-N-methylbenzamide

C28H36N8O3 — CID 163900748

IUPAC2-[[(8Z)-4-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-8-methyl-2,7-dihydro-1H-1,3,5-triazonin-6-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1NC1=NC(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)=NCN/C=C(/C)C1
InChIInChI=1S/C28H36N8O3/c1-18-12-25(32-21-9-7-6-8-20(21)27(38)29-2)34-28(31-17-30-15-18)33-22-14-23-19(13-24(22)39-5)10-11-36(23)26(37)16-35(3)4/h6-9,13-15,30H,10-12,16-17H2,1-5H3,(H,29,38)(H2,31,32,33,34)/b18-15-
InChIKeyQJQILFWIOPRJNB-SDXDJHTJSA-N
MW532.65 g/mol
LogP2.64
Rot. Bonds6

About 2-[[(8Z)-4-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-8-methyl-2,7-dihydro-1H-1,3,5-triazonin-6-yl]amino]-N-methylbenzamide

2-[[(8Z)-4-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-8-methyl-2,7-dihydro-1H-1,3,5-triazonin-6-yl]amino]-N-methylbenzamide (PubChem CID 163900748) has the molecular formula C28H36N8O3 and a molecular weight of 532.65 g/mol. Its IUPAC name is 2-[[(8Z)-4-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-8-methyl-2,7-dihydro-1H-1,3,5-triazonin-6-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[(8Z)-4-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-8-methyl-2,7-dihydro-1H-1,3,5-triazonin-6-yl]amino]-N-methylbenzamide
PubChem CID163900748
Molecular FormulaC28H36N8O3
Molecular Weight532.65 g/mol
Exact Mass532.29
IUPAC Name2-[[(8Z)-4-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-8-methyl-2,7-dihydro-1H-1,3,5-triazonin-6-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1NC1=NC(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)=NCN/C=C(/C)C1
InChIInChI=1S/C28H36N8O3/c1-18-12-25(32-21-9-7-6-8-20(21)27(38)29-2)34-28(31-17-30-15-18)33-22-14-23-19(13-24(22)39-5)10-11-36(23)26(37)16-35(3)4/h6-9,13-15,30H,10-12,16-17H2,1-5H3,(H,29,38)(H2,31,32,33,34)/b18-15-
InChIKeyQJQILFWIOPRJNB-SDXDJHTJSA-N
XLogP2.64
TPSA122.69 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[[(8Z)-4-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-8-methyl-2,7-dihydro-1H-1,3,5-triazonin-6-yl]amino]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(8Z)-4-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-8-methyl-2,7-dihydro-1H-1,3,5-triazonin-6-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[(8Z)-4-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-8-methyl-2,7-dihydro-1H-1,3,5-triazonin-6-yl]amino]-N-methylbenzamide (CID 163900748) is 2-[[(8Z)-4-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-8-methyl-2,7-dihydro-1H-1,3,5-triazonin-6-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[(8Z)-4-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-8-methyl-2,7-dihydro-1H-1,3,5-triazonin-6-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[(8Z)-4-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-8-methyl-2,7-dihydro-1H-1,3,5-triazonin-6-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1NC1=NC(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)=NCN/C=C(/C)C1.
What is the InChIKey of 2-[[(8Z)-4-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-8-methyl-2,7-dihydro-1H-1,3,5-triazonin-6-yl]amino]-N-methylbenzamide?
The InChIKey is QJQILFWIOPRJNB-SDXDJHTJSA-N. The full InChI is InChI=1S/C28H36N8O3/c1-18-12-25(32-21-9-7-6-8-20(21)27(38)29-2)34-28(31-17-30-15-18)33-22-14-23-19(13-24(22)39-5)10-11-36(23)26(37)16-35(3)4/h6-9,13-15,30H,10-12,16-17H2,1-5H3,(H,29,38)(H2,31,32,33,34)/b18-15-.
What are the key properties of 2-[[(8Z)-4-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-8-methyl-2,7-dihydro-1H-1,3,5-triazonin-6-yl]amino]-N-methylbenzamide?
2-[[(8Z)-4-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-8-methyl-2,7-dihydro-1H-1,3,5-triazonin-6-yl]amino]-N-methylbenzamide has a molecular weight of 532.65 g/mol, XLogP of 2.64, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(8Z)-4-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-8-methyl-2,7-dihydro-1H-1,3,5-triazonin-6-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 163900748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).