ethyl 2-[4-[6-(C-ethoxycarbonimidoyl)-1H-indol-2-yl]phenyl]-1H-indole-6-carboximidate;hydrochloride

C28H27ClN4O2 — CID 72735577

IUPACethyl 2-[4-[6-(C-ethoxycarbonimidoyl)-1H-indol-2-yl]phenyl]-1H-indole-6-carboximidate;hydrochloride
SMILESCl.[H]/N=C(\OCC)c1ccc2cc(-c3ccc(-c4cc5ccc(/C(=N/[H])OCC)cc5[nH]4)cc3)[nH]c2c1
InChIInChI=1S/C28H26N4O2.ClH/c1-3-33-27(29)21-11-9-19-13-23(31-25(19)15-21)17-5-7-18(8-6-17)24-14-20-10-12-22(16-26(20)32-24)28(30)34-4-2;/h5-16,29-32H,3-4H2,1-2H3;1H/b29-27-,30-28-;
InChIKeyVYRDVNGDXYQQSW-LDGJBPOVSA-N
MW487.00 g/mol
LogP7.13
Rot. Bonds6

About ethyl 2-[4-[6-(C-ethoxycarbonimidoyl)-1H-indol-2-yl]phenyl]-1H-indole-6-carboximidate;hydrochloride

ethyl 2-[4-[6-(C-ethoxycarbonimidoyl)-1H-indol-2-yl]phenyl]-1H-indole-6-carboximidate;hydrochloride (PubChem CID 72735577) has the molecular formula C28H27ClN4O2 and a molecular weight of 487.00 g/mol. Its IUPAC name is ethyl 2-[4-[6-(C-ethoxycarbonimidoyl)-1H-indol-2-yl]phenyl]-1H-indole-6-carboximidate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[4-[6-(C-ethoxycarbonimidoyl)-1H-indol-2-yl]phenyl]-1H-indole-6-carboximidate;hydrochloride
PubChem CID72735577
Molecular FormulaC28H27ClN4O2
Molecular Weight487.00 g/mol
Exact Mass486.18
IUPAC Nameethyl 2-[4-[6-(C-ethoxycarbonimidoyl)-1H-indol-2-yl]phenyl]-1H-indole-6-carboximidate;hydrochloride
SMILESCl.[H]/N=C(\OCC)c1ccc2cc(-c3ccc(-c4cc5ccc(/C(=N/[H])OCC)cc5[nH]4)cc3)[nH]c2c1
InChIInChI=1S/C28H26N4O2.ClH/c1-3-33-27(29)21-11-9-19-13-23(31-25(19)15-21)17-5-7-18(8-6-17)24-14-20-10-12-22(16-26(20)32-24)28(30)34-4-2;/h5-16,29-32H,3-4H2,1-2H3;1H/b29-27-,30-28-;
InChIKeyVYRDVNGDXYQQSW-LDGJBPOVSA-N
XLogP7.13
TPSA97.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.00
LogP ≤ 57.13
H-Bond Donors ≤ 54
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 ethyl 2-[4-[6-(C-ethoxycarbonimidoyl)-1H-indol-2-yl]phenyl]-1H-indole-6-carboximidate;hydrochloride?
The IUPAC name of ethyl 2-[4-[6-(C-ethoxycarbonimidoyl)-1H-indol-2-yl]phenyl]-1H-indole-6-carboximidate;hydrochloride (CID 72735577) is ethyl 2-[4-[6-(C-ethoxycarbonimidoyl)-1H-indol-2-yl]phenyl]-1H-indole-6-carboximidate;hydrochloride.
What is the SMILES notation for ethyl 2-[4-[6-(C-ethoxycarbonimidoyl)-1H-indol-2-yl]phenyl]-1H-indole-6-carboximidate;hydrochloride?
The canonical SMILES for ethyl 2-[4-[6-(C-ethoxycarbonimidoyl)-1H-indol-2-yl]phenyl]-1H-indole-6-carboximidate;hydrochloride is Cl.[H]/N=C(\OCC)c1ccc2cc(-c3ccc(-c4cc5ccc(/C(=N/[H])OCC)cc5[nH]4)cc3)[nH]c2c1.
What is the InChIKey of ethyl 2-[4-[6-(C-ethoxycarbonimidoyl)-1H-indol-2-yl]phenyl]-1H-indole-6-carboximidate;hydrochloride?
The InChIKey is VYRDVNGDXYQQSW-LDGJBPOVSA-N. The full InChI is InChI=1S/C28H26N4O2.ClH/c1-3-33-27(29)21-11-9-19-13-23(31-25(19)15-21)17-5-7-18(8-6-17)24-14-20-10-12-22(16-26(20)32-24)28(30)34-4-2;/h5-16,29-32H,3-4H2,1-2H3;1H/b29-27-,30-28-;.
What are the key properties of ethyl 2-[4-[6-(C-ethoxycarbonimidoyl)-1H-indol-2-yl]phenyl]-1H-indole-6-carboximidate;hydrochloride?
ethyl 2-[4-[6-(C-ethoxycarbonimidoyl)-1H-indol-2-yl]phenyl]-1H-indole-6-carboximidate;hydrochloride has a molecular weight of 487.00 g/mol, XLogP of 7.13, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[6-(C-ethoxycarbonimidoyl)-1H-indol-2-yl]phenyl]-1H-indole-6-carboximidate;hydrochloride is sourced from PubChem (CID 72735577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).