[2-[2-(aminomethyl)-4-(dimethylamino)-1,3-dihydroinden-2-yl]acetyl] 2-[2-(aminomethyl)-5-(2-methylpropyl)-1,3-dihydroinden-2-yl]acetate

C30H41N3O3 — CID 57143054

IUPAC[2-[2-(aminomethyl)-4-(dimethylamino)-1,3-dihydroinden-2-yl]acetyl] 2-[2-(aminomethyl)-5-(2-methylpropyl)-1,3-dihydroinden-2-yl]acetate
SMILESCC(C)Cc1ccc2c(c1)CC(CN)(CC(=O)OC(=O)CC1(CN)Cc3cccc(N(C)C)c3C1)C2
InChIInChI=1S/C30H41N3O3/c1-20(2)10-21-8-9-22-12-29(18-31,14-24(22)11-21)16-27(34)36-28(35)17-30(19-32)13-23-6-5-7-26(33(3)4)25(23)15-30/h5-9,11,20H,10,12-19,31-32H2,1-4H3
InChIKeyAOAYNKZCFXTULY-UHFFFAOYSA-N
MW491.68 g/mol
LogP3.59
Rot. Bonds9

About [2-[2-(aminomethyl)-4-(dimethylamino)-1,3-dihydroinden-2-yl]acetyl] 2-[2-(aminomethyl)-5-(2-methylpropyl)-1,3-dihydroinden-2-yl]acetate

[2-[2-(aminomethyl)-4-(dimethylamino)-1,3-dihydroinden-2-yl]acetyl] 2-[2-(aminomethyl)-5-(2-methylpropyl)-1,3-dihydroinden-2-yl]acetate (PubChem CID 57143054) has the molecular formula C30H41N3O3 and a molecular weight of 491.68 g/mol. Its IUPAC name is [2-[2-(aminomethyl)-4-(dimethylamino)-1,3-dihydroinden-2-yl]acetyl] 2-[2-(aminomethyl)-5-(2-methylpropyl)-1,3-dihydroinden-2-yl]acetate.

Molecular Properties

Compound Name[2-[2-(aminomethyl)-4-(dimethylamino)-1,3-dihydroinden-2-yl]acetyl] 2-[2-(aminomethyl)-5-(2-methylpropyl)-1,3-dihydroinden-2-yl]acetate
PubChem CID57143054
Molecular FormulaC30H41N3O3
Molecular Weight491.68 g/mol
Exact Mass491.31
IUPAC Name[2-[2-(aminomethyl)-4-(dimethylamino)-1,3-dihydroinden-2-yl]acetyl] 2-[2-(aminomethyl)-5-(2-methylpropyl)-1,3-dihydroinden-2-yl]acetate
SMILESCC(C)Cc1ccc2c(c1)CC(CN)(CC(=O)OC(=O)CC1(CN)Cc3cccc(N(C)C)c3C1)C2
InChIInChI=1S/C30H41N3O3/c1-20(2)10-21-8-9-22-12-29(18-31,14-24(22)11-21)16-27(34)36-28(35)17-30(19-32)13-23-6-5-7-26(33(3)4)25(23)15-30/h5-9,11,20H,10,12-19,31-32H2,1-4H3
InChIKeyAOAYNKZCFXTULY-UHFFFAOYSA-N
XLogP3.59
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(aminomethyl)-4-(dimethylamino)-1,3-dihydroinden-2-yl]acetyl] 2-[2-(aminomethyl)-5-(2-methylpropyl)-1,3-dihydroinden-2-yl]acetate?
The IUPAC name of [2-[2-(aminomethyl)-4-(dimethylamino)-1,3-dihydroinden-2-yl]acetyl] 2-[2-(aminomethyl)-5-(2-methylpropyl)-1,3-dihydroinden-2-yl]acetate (CID 57143054) is [2-[2-(aminomethyl)-4-(dimethylamino)-1,3-dihydroinden-2-yl]acetyl] 2-[2-(aminomethyl)-5-(2-methylpropyl)-1,3-dihydroinden-2-yl]acetate.
What is the SMILES notation for [2-[2-(aminomethyl)-4-(dimethylamino)-1,3-dihydroinden-2-yl]acetyl] 2-[2-(aminomethyl)-5-(2-methylpropyl)-1,3-dihydroinden-2-yl]acetate?
The canonical SMILES for [2-[2-(aminomethyl)-4-(dimethylamino)-1,3-dihydroinden-2-yl]acetyl] 2-[2-(aminomethyl)-5-(2-methylpropyl)-1,3-dihydroinden-2-yl]acetate is CC(C)Cc1ccc2c(c1)CC(CN)(CC(=O)OC(=O)CC1(CN)Cc3cccc(N(C)C)c3C1)C2.
What is the InChIKey of [2-[2-(aminomethyl)-4-(dimethylamino)-1,3-dihydroinden-2-yl]acetyl] 2-[2-(aminomethyl)-5-(2-methylpropyl)-1,3-dihydroinden-2-yl]acetate?
The InChIKey is AOAYNKZCFXTULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O3/c1-20(2)10-21-8-9-22-12-29(18-31,14-24(22)11-21)16-27(34)36-28(35)17-30(19-32)13-23-6-5-7-26(33(3)4)25(23)15-30/h5-9,11,20H,10,12-19,31-32H2,1-4H3.
What are the key properties of [2-[2-(aminomethyl)-4-(dimethylamino)-1,3-dihydroinden-2-yl]acetyl] 2-[2-(aminomethyl)-5-(2-methylpropyl)-1,3-dihydroinden-2-yl]acetate?
[2-[2-(aminomethyl)-4-(dimethylamino)-1,3-dihydroinden-2-yl]acetyl] 2-[2-(aminomethyl)-5-(2-methylpropyl)-1,3-dihydroinden-2-yl]acetate has a molecular weight of 491.68 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(aminomethyl)-4-(dimethylamino)-1,3-dihydroinden-2-yl]acetyl] 2-[2-(aminomethyl)-5-(2-methylpropyl)-1,3-dihydroinden-2-yl]acetate is sourced from PubChem (CID 57143054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).