propan-2-yl 2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetate;dihydrochloride

C21H25Cl2N5O2 — CID 10411458

IUPACpropan-2-yl 2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(-c2[nH]c3cc(/C(N)=N/[H])ccc3c2CC(=O)OC(C)C)cc1
InChIInChI=1S/C21H23N5O2.2ClH/c1-11(2)28-18(27)10-16-15-8-7-14(21(24)25)9-17(15)26-19(16)12-3-5-13(6-4-12)20(22)23;;/h3-9,11,26H,10H2,1-2H3,(H3,22,23)(H3,24,25);2*1H
InChIKeyMIDAWMYXAFBGGR-UHFFFAOYSA-N
MW450.37 g/mol
LogP3.74
Rot. Bonds6

About propan-2-yl 2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetate;dihydrochloride

propan-2-yl 2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetate;dihydrochloride (PubChem CID 10411458) has the molecular formula C21H25Cl2N5O2 and a molecular weight of 450.37 g/mol. Its IUPAC name is propan-2-yl 2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetate;dihydrochloride.

Molecular Properties

Compound Namepropan-2-yl 2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetate;dihydrochloride
PubChem CID10411458
Molecular FormulaC21H25Cl2N5O2
Molecular Weight450.37 g/mol
Exact Mass449.14
IUPAC Namepropan-2-yl 2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(-c2[nH]c3cc(/C(N)=N/[H])ccc3c2CC(=O)OC(C)C)cc1
InChIInChI=1S/C21H23N5O2.2ClH/c1-11(2)28-18(27)10-16-15-8-7-14(21(24)25)9-17(15)26-19(16)12-3-5-13(6-4-12)20(22)23;;/h3-9,11,26H,10H2,1-2H3,(H3,22,23)(H3,24,25);2*1H
InChIKeyMIDAWMYXAFBGGR-UHFFFAOYSA-N
XLogP3.74
TPSA141.83 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 53.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetate;dihydrochloride?
The IUPAC name of propan-2-yl 2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetate;dihydrochloride (CID 10411458) is propan-2-yl 2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetate;dihydrochloride.
What is the SMILES notation for propan-2-yl 2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetate;dihydrochloride?
The canonical SMILES for propan-2-yl 2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetate;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(-c2[nH]c3cc(/C(N)=N/[H])ccc3c2CC(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetate;dihydrochloride?
The InChIKey is MIDAWMYXAFBGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2.2ClH/c1-11(2)28-18(27)10-16-15-8-7-14(21(24)25)9-17(15)26-19(16)12-3-5-13(6-4-12)20(22)23;;/h3-9,11,26H,10H2,1-2H3,(H3,22,23)(H3,24,25);2*1H.
What are the key properties of propan-2-yl 2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetate;dihydrochloride?
propan-2-yl 2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetate;dihydrochloride has a molecular weight of 450.37 g/mol, XLogP of 3.74, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetate;dihydrochloride is sourced from PubChem (CID 10411458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).