3',6'-bis(ethylamino)-2'-methyl-2-propyl-7'-(1H-pyrrol-2-ylmethyliminomethyl)spiro[isoindole-3,9'-xanthene]-1-one

C34H37N5O2 — CID 118971821

IUPAC3',6'-bis(ethylamino)-2'-methyl-2-propyl-7'-(1H-pyrrol-2-ylmethyliminomethyl)spiro[isoindole-3,9'-xanthene]-1-one
SMILESCCCN1C(=O)c2ccccc2C12c1cc(C)c(NCC)cc1Oc1cc(NCC)c(/C=N/Cc3ccc[nH]3)cc12
InChIInChI=1S/C34H37N5O2/c1-5-15-39-33(40)25-12-8-9-13-26(25)34(39)27-16-22(4)29(36-6-2)18-31(27)41-32-19-30(37-7-3)23(17-28(32)34)20-35-21-24-11-10-14-38-24/h8-14,16-20,36-38H,5-7,15,21H2,1-4H3/b35-20+
InChIKeyNCQRGEUWUVNWJE-JEPNHJGPSA-N
MW547.70 g/mol
LogP7.07
Rot. Bonds9

About 3',6'-bis(ethylamino)-2'-methyl-2-propyl-7'-(1H-pyrrol-2-ylmethyliminomethyl)spiro[isoindole-3,9'-xanthene]-1-one

3',6'-bis(ethylamino)-2'-methyl-2-propyl-7'-(1H-pyrrol-2-ylmethyliminomethyl)spiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 118971821) has the molecular formula C34H37N5O2 and a molecular weight of 547.70 g/mol. Its IUPAC name is 3',6'-bis(ethylamino)-2'-methyl-2-propyl-7'-(1H-pyrrol-2-ylmethyliminomethyl)spiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-bis(ethylamino)-2'-methyl-2-propyl-7'-(1H-pyrrol-2-ylmethyliminomethyl)spiro[isoindole-3,9'-xanthene]-1-one
PubChem CID118971821
Molecular FormulaC34H37N5O2
Molecular Weight547.70 g/mol
Exact Mass547.29
IUPAC Name3',6'-bis(ethylamino)-2'-methyl-2-propyl-7'-(1H-pyrrol-2-ylmethyliminomethyl)spiro[isoindole-3,9'-xanthene]-1-one
SMILESCCCN1C(=O)c2ccccc2C12c1cc(C)c(NCC)cc1Oc1cc(NCC)c(/C=N/Cc3ccc[nH]3)cc12
InChIInChI=1S/C34H37N5O2/c1-5-15-39-33(40)25-12-8-9-13-26(25)34(39)27-16-22(4)29(36-6-2)18-31(27)41-32-19-30(37-7-3)23(17-28(32)34)20-35-21-24-11-10-14-38-24/h8-14,16-20,36-38H,5-7,15,21H2,1-4H3/b35-20+
InChIKeyNCQRGEUWUVNWJE-JEPNHJGPSA-N
XLogP7.07
TPSA81.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3',6'-bis(ethylamino)-2'-methyl-2-propyl-7'-(1H-pyrrol-2-ylmethyliminomethyl)spiro[isoindole-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-bis(ethylamino)-2'-methyl-2-propyl-7'-(1H-pyrrol-2-ylmethyliminomethyl)spiro[isoindole-3,9'-xanthene]-1-one (CID 118971821) is 3',6'-bis(ethylamino)-2'-methyl-2-propyl-7'-(1H-pyrrol-2-ylmethyliminomethyl)spiro[isoindole-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-bis(ethylamino)-2'-methyl-2-propyl-7'-(1H-pyrrol-2-ylmethyliminomethyl)spiro[isoindole-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-bis(ethylamino)-2'-methyl-2-propyl-7'-(1H-pyrrol-2-ylmethyliminomethyl)spiro[isoindole-3,9'-xanthene]-1-one is CCCN1C(=O)c2ccccc2C12c1cc(C)c(NCC)cc1Oc1cc(NCC)c(/C=N/Cc3ccc[nH]3)cc12.
What is the InChIKey of 3',6'-bis(ethylamino)-2'-methyl-2-propyl-7'-(1H-pyrrol-2-ylmethyliminomethyl)spiro[isoindole-3,9'-xanthene]-1-one?
The InChIKey is NCQRGEUWUVNWJE-JEPNHJGPSA-N. The full InChI is InChI=1S/C34H37N5O2/c1-5-15-39-33(40)25-12-8-9-13-26(25)34(39)27-16-22(4)29(36-6-2)18-31(27)41-32-19-30(37-7-3)23(17-28(32)34)20-35-21-24-11-10-14-38-24/h8-14,16-20,36-38H,5-7,15,21H2,1-4H3/b35-20+.
What are the key properties of 3',6'-bis(ethylamino)-2'-methyl-2-propyl-7'-(1H-pyrrol-2-ylmethyliminomethyl)spiro[isoindole-3,9'-xanthene]-1-one?
3',6'-bis(ethylamino)-2'-methyl-2-propyl-7'-(1H-pyrrol-2-ylmethyliminomethyl)spiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 547.70 g/mol, XLogP of 7.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-bis(ethylamino)-2'-methyl-2-propyl-7'-(1H-pyrrol-2-ylmethyliminomethyl)spiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 118971821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).